N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine

C186H195F14N35O8 — CID 163533047

IUPACN-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C
InChIInChI=1S/C28H30FN5O.C27H27F4N5O.C27H30FN5O.C26H25F4N5O.C26H27F2N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)34-17(3)15-35-27-23(19-4-5-19)11-20(12-25(27)34)26-24(29)14-31-28(33-26)32-22-7-6-18-8-9-30-13-21(18)10-22;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-18(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-17-7-8-32-12-19(17)9-20;1-15(2)33-17(4)18(5)34-26-23(28)11-20(12-24(26)33)25-16(3)13-30-27(32-25)31-22-7-6-19-8-9-29-14-21(19)10-22;1-14(2)35-15(3)13-36-24-21(27)9-17(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-16-6-7-31-11-18(16)8-19;1-14(2)33-15(3)16(4)34-25-21(27)10-18(11-23(25)33)24-22(28)13-30-26(32-24)31-20-6-5-17-7-8-29-12-19(17)9-20;1-15(2)32-16(3)14-34-25-22(32)10-18(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-17-7-8-28-12-19(17)9-20;1-15(2)32-17(4)14-33-25-16(3)9-19(11-23(25)32)24-22(27)13-29-26(31-24)30-21-6-5-18-7-8-28-12-20(18)10-21/h6-7,10-12,14,16,19,30H,3-5,8-9,13,15H2,1-2H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);6-7,10-13,15,18,29H,4,8-9,14H2,1-3,5H3,(H,30,31,32);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13-14,16,29H,3,7-8,12H2,1-2,4H3,(H,30,31,32);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-11,13,15,28H,4,7-8,12,14H2,1-3H3,(H,29,30,31)
InChIKeyDUPRIFMWDYWPPZ-UHFFFAOYSA-N
MW3314.81 g/mol
LogP38.40
Rot. Bonds30

About N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine

N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine (PubChem CID 163533047) has the molecular formula C186H195F14N35O8 and a molecular weight of 3314.81 g/mol. Its IUPAC name is N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine.

Molecular Properties

Compound NameN-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine
PubChem CID163533047
Molecular FormulaC186H195F14N35O8
Molecular Weight3314.81 g/mol
Exact Mass3312.57
IUPAC NameN-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C
InChIInChI=1S/C28H30FN5O.C27H27F4N5O.C27H30FN5O.C26H25F4N5O.C26H27F2N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)34-17(3)15-35-27-23(19-4-5-19)11-20(12-25(27)34)26-24(29)14-31-28(33-26)32-22-7-6-18-8-9-30-13-21(18)10-22;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-18(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-17-7-8-32-12-19(17)9-20;1-15(2)33-17(4)18(5)34-26-23(28)11-20(12-24(26)33)25-16(3)13-30-27(32-25)31-22-7-6-19-8-9-29-14-21(19)10-22;1-14(2)35-15(3)13-36-24-21(27)9-17(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-16-6-7-31-11-18(16)8-19;1-14(2)33-15(3)16(4)34-25-21(27)10-18(11-23(25)33)24-22(28)13-30-26(32-24)31-20-6-5-17-7-8-29-12-19(17)9-20;1-15(2)32-16(3)14-34-25-22(32)10-18(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-17-7-8-28-12-19(17)9-20;1-15(2)32-17(4)14-33-25-16(3)9-19(11-23(25)32)24-22(27)13-29-26(31-24)30-21-6-5-18-7-8-28-12-20(18)10-21/h6-7,10-12,14,16,19,30H,3-5,8-9,13,15H2,1-2H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);6-7,10-13,15,18,29H,4,8-9,14H2,1-3,5H3,(H,30,31,32);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13-14,16,29H,3,7-8,12H2,1-2,4H3,(H,30,31,32);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-11,13,15,28H,4,7-8,12,14H2,1-3H3,(H,29,30,31)
InChIKeyDUPRIFMWDYWPPZ-UHFFFAOYSA-N
XLogP38.40
TPSA445.40 Ų
H-Bond Donors14
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003314.81
LogP ≤ 538.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1043

Analyze N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine?
The IUPAC name of N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine (CID 163533047) is N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine.
What is the SMILES notation for N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine?
The canonical SMILES for N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine is C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1C(C)Oc2c(cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc2N1C(C)C.
What is the InChIKey of N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine?
The InChIKey is DUPRIFMWDYWPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O.C27H27F4N5O.C27H30FN5O.C26H25F4N5O.C26H27F2N5O.C26H28FN5O2.C26H28FN5O/c1-16(2)34-17(3)15-35-27-23(19-4-5-19)11-20(12-25(27)34)26-24(29)14-31-28(33-26)32-22-7-6-18-8-9-30-13-21(18)10-22;1-14(2)36-15(3)16(4)37-25-21(27(29,30)31)10-18(11-23(25)36)24-22(28)13-33-26(35-24)34-20-6-5-17-7-8-32-12-19(17)9-20;1-15(2)33-17(4)18(5)34-26-23(28)11-20(12-24(26)33)25-16(3)13-30-27(32-25)31-22-7-6-19-8-9-29-14-21(19)10-22;1-14(2)35-15(3)13-36-24-21(27)9-17(10-22(24)35)23-20(26(28,29)30)12-32-25(34-23)33-19-5-4-16-6-7-31-11-18(16)8-19;1-14(2)33-15(3)16(4)34-25-21(27)10-18(11-23(25)33)24-22(28)13-30-26(32-24)31-20-6-5-17-7-8-29-12-19(17)9-20;1-15(2)32-16(3)14-34-25-22(32)10-18(11-23(25)33-4)24-21(27)13-29-26(31-24)30-20-6-5-17-7-8-28-12-19(17)9-20;1-15(2)32-17(4)14-33-25-16(3)9-19(11-23(25)32)24-22(27)13-29-26(31-24)30-21-6-5-18-7-8-28-12-20(18)10-21/h6-7,10-12,14,16,19,30H,3-5,8-9,13,15H2,1-2H3,(H,31,32,33);5-6,9-11,13-14,16,32H,3,7-8,12H2,1-2,4H3,(H,33,34,35);6-7,10-13,15,18,29H,4,8-9,14H2,1-3,5H3,(H,30,31,32);4-5,8-10,12,14,31H,3,6-7,11,13H2,1-2H3,(H,32,33,34);5-6,9-11,13-14,16,29H,3,7-8,12H2,1-2,4H3,(H,30,31,32);5-6,9-11,13,15,28H,3,7-8,12,14H2,1-2,4H3,(H,29,30,31);5-6,9-11,13,15,28H,4,7-8,12,14H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine?
N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine has a molecular weight of 3314.81 g/mol, XLogP of 38.40, 30 rotatable bonds, 14 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-cyclopropyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-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-7-amine;N-[4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-methylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-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-7-amine is sourced from PubChem (CID 163533047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).