N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C188H197F16N35O10 — CID 163440721

IUPACN-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESC=C1C(C)Oc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C)cc2N1C(C)C.C=C1COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3OC)cc(F)c2OC1(C)C
InChIInChI=1S/C29H32FN5O.C28H32FN5O2.C27H27F4N5O.C26H25F4N5O2.C26H25F4N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)35-17(3)18(4)36-28-24(19-5-6-19)12-22(13-26(28)35)27-25(30)15-32-29(34-27)33-23-8-7-21-14-31-10-9-20(21)11-23;1-16(2)34-17(3)28(4,5)36-26-22(29)12-20(13-23(26)34)25-24(35-6)15-31-27(33-25)32-21-8-7-19-14-30-10-9-18(19)11-21;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-19(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-18-12-32-8-7-17(18)9-20;1-14(2)35-15(3)13-36-24-21(35)9-18(10-22(24)37-26(28,29)30)23-20(27)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-14(2)35-15(3)13-36-24-21(27)9-18(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-15(2)32-16(3)14-34-25-22(32)10-19(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-18-12-28-8-7-17(18)9-20;1-15(2)32-17(4)14-33-25-22(27)10-20(11-23(25)32)24-16(3)12-29-26(31-24)30-21-6-5-19-13-28-8-7-18(19)9-21/h7-8,11-13,15-16,18-19,31H,3,5-6,9-10,14H2,1-2,4H3,(H,32,33,34);7-8,11-13,15-16,30H,3,9-10,14H2,1-2,4-6H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-12,15,28H,4,7-8,13-14H2,1-3H3,(H,29,30,31)
InChIKeyAYHQSPVKZJVKCO-UHFFFAOYSA-N
MW3410.85 g/mol
LogP39.25
Rot. Bonds32

About N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 163440721) has the molecular formula C188H197F16N35O10 and a molecular weight of 3410.85 g/mol. Its IUPAC name is N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID163440721
Molecular FormulaC188H197F16N35O10
Molecular Weight3410.85 g/mol
Exact Mass3408.57
IUPAC NameN-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESC=C1C(C)Oc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C)cc2N1C(C)C.C=C1COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3OC)cc(F)c2OC1(C)C
InChIInChI=1S/C29H32FN5O.C28H32FN5O2.C27H27F4N5O.C26H25F4N5O2.C26H25F4N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)35-17(3)18(4)36-28-24(19-5-6-19)12-22(13-26(28)35)27-25(30)15-32-29(34-27)33-23-8-7-21-14-31-10-9-20(21)11-23;1-16(2)34-17(3)28(4,5)36-26-22(29)12-20(13-23(26)34)25-24(35-6)15-31-27(33-25)32-21-8-7-19-14-30-10-9-18(19)11-21;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-19(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-18-12-32-8-7-17(18)9-20;1-14(2)35-15(3)13-36-24-21(35)9-18(10-22(24)37-26(28,29)30)23-20(27)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-14(2)35-15(3)13-36-24-21(27)9-18(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-15(2)32-16(3)14-34-25-22(32)10-19(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-18-12-28-8-7-17(18)9-20;1-15(2)32-17(4)14-33-25-22(27)10-20(11-23(25)32)24-16(3)12-29-26(31-24)30-21-6-5-19-13-28-8-7-18(19)9-21/h7-8,11-13,15-16,18-19,31H,3,5-6,9-10,14H2,1-2,4H3,(H,32,33,34);7-8,11-13,15-16,30H,3,9-10,14H2,1-2,4-6H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-12,15,28H,4,7-8,13-14H2,1-3H3,(H,29,30,31)
InChIKeyAYHQSPVKZJVKCO-UHFFFAOYSA-N
XLogP39.25
TPSA463.86 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds32
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003410.85
LogP ≤ 539.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Analyze N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 163440721) is N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is C=C1C(C)Oc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3C)cc2N1C(C)C.C=C1COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3OC)cc(F)c2OC1(C)C.
What is the InChIKey of N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is AYHQSPVKZJVKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O.C28H32FN5O2.C27H27F4N5O.C26H25F4N5O2.C26H25F4N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)35-17(3)18(4)36-28-24(19-5-6-19)12-22(13-26(28)35)27-25(30)15-32-29(34-27)33-23-8-7-21-14-31-10-9-20(21)11-23;1-16(2)34-17(3)28(4,5)36-26-22(29)12-20(13-23(26)34)25-24(35-6)15-31-27(33-25)32-21-8-7-19-14-30-10-9-18(19)11-21;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-19(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-18-12-32-8-7-17(18)9-20;1-14(2)35-15(3)13-36-24-21(35)9-18(10-22(24)37-26(28,29)30)23-20(27)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-14(2)35-15(3)13-36-24-21(27)9-18(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-17-11-31-7-6-16(17)8-19;1-15(2)32-16(3)14-34-25-22(32)10-19(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-18-12-28-8-7-17(18)9-20;1-15(2)32-17(4)14-33-25-22(27)10-20(11-23(25)32)24-16(3)12-29-26(31-24)30-21-6-5-19-13-28-8-7-18(19)9-21/h7-8,11-13,15-16,18-19,31H,3,5-6,9-10,14H2,1-2,4H3,(H,32,33,34);7-8,11-13,15-16,30H,3,9-10,14H2,1-2,4-6H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-12,15,28H,4,7-8,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 3410.85 g/mol, XLogP of 39.25, 32 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-(8-methoxy-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine;N-[5-fluoro-4-[2-methyl-3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 163440721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).