(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C131H117Cl5F2N30O18S6 — CID 158535547

IUPAC(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCCOCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.CCOCc1cnc(F)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.COCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COC(C)(C)C)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COCCF)ccc4c23)C(=O)N1
InChIInChI=1S/C24H24ClN5O3S.C22H19ClFN5O3S.C22H20ClN5O3S.C22H20FN5O3S.C21H18ClN5O3S.C20H16ClN5O3S/c1-12-9-26-19-18-14-5-8-17(29-15(14)6-7-16(18)34-20(19)21(31)28-12)33-22-13(10-27-23(25)30-22)11-32-24(2,3)4;1-11-8-25-18-17-13-2-5-16(28-14(13)3-4-15(17)33-19(18)20(30)27-11)32-21-12(10-31-7-6-24)9-26-22(23)29-21;2*1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18;1-10-7-23-17-16-12-3-6-15(30-20-11(9-29-2)8-24-21(22)27-20)26-13(12)4-5-14(16)31-18(17)19(28)25-10;1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h5-8,10,12,26H,9,11H2,1-4H3,(H,28,31);2-5,9,11,25H,6-8,10H2,1H3,(H,27,30);2*4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29);3-6,8,10,23H,7,9H2,1-2H3,(H,25,28);2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t12-;3*11-;10-;9-/m000000/s1
InChIKeyHNXBGRIWSRBMTR-JGPIUEPTSA-N
MW2807.23 g/mol
LogP27.37
Rot. Bonds27

About (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 158535547) has the molecular formula C131H117Cl5F2N30O18S6 and a molecular weight of 2807.23 g/mol. Its IUPAC name is (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID158535547
Molecular FormulaC131H117Cl5F2N30O18S6
Molecular Weight2807.23 g/mol
Exact Mass2802.59
IUPAC Name(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCCOCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.CCOCc1cnc(F)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.COCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COC(C)(C)C)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COCCF)ccc4c23)C(=O)N1
InChIInChI=1S/C24H24ClN5O3S.C22H19ClFN5O3S.C22H20ClN5O3S.C22H20FN5O3S.C21H18ClN5O3S.C20H16ClN5O3S/c1-12-9-26-19-18-14-5-8-17(29-15(14)6-7-16(18)34-20(19)21(31)28-12)33-22-13(10-27-23(25)30-22)11-32-24(2,3)4;1-11-8-25-18-17-13-2-5-16(28-14(13)3-4-15(17)33-19(18)20(30)27-11)32-21-12(10-31-7-6-24)9-26-22(23)29-21;2*1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18;1-10-7-23-17-16-12-3-6-15(30-20-11(9-29-2)8-24-21(22)27-20)26-13(12)4-5-14(16)31-18(17)19(28)25-10;1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h5-8,10,12,26H,9,11H2,1-4H3,(H,28,31);2-5,9,11,25H,6-8,10H2,1H3,(H,27,30);2*4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29);3-6,8,10,23H,7,9H2,1-2H3,(H,25,28);2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t12-;3*11-;10-;9-/m000000/s1
InChIKeyHNXBGRIWSRBMTR-JGPIUEPTSA-N
XLogP27.37
TPSA600.56 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds27
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002807.23
LogP ≤ 527.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 158535547) is (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CCOCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.CCOCc1cnc(F)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.COCc1cnc(Cl)nc1Oc1ccc2c(ccc3sc4c(c32)NC[C@H](C)NC4=O)n1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COC(C)(C)C)ccc4c23)C(=O)N1.C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5COCCF)ccc4c23)C(=O)N1.
What is the InChIKey of (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is HNXBGRIWSRBMTR-JGPIUEPTSA-N. The full InChI is InChI=1S/C24H24ClN5O3S.C22H19ClFN5O3S.C22H20ClN5O3S.C22H20FN5O3S.C21H18ClN5O3S.C20H16ClN5O3S/c1-12-9-26-19-18-14-5-8-17(29-15(14)6-7-16(18)34-20(19)21(31)28-12)33-22-13(10-27-23(25)30-22)11-32-24(2,3)4;1-11-8-25-18-17-13-2-5-16(28-14(13)3-4-15(17)33-19(18)20(30)27-11)32-21-12(10-31-7-6-24)9-26-22(23)29-21;2*1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18;1-10-7-23-17-16-12-3-6-15(30-20-11(9-29-2)8-24-21(22)27-20)26-13(12)4-5-14(16)31-18(17)19(28)25-10;1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h5-8,10,12,26H,9,11H2,1-4H3,(H,28,31);2-5,9,11,25H,6-8,10H2,1H3,(H,27,30);2*4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29);3-6,8,10,23H,7,9H2,1-2H3,(H,25,28);2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t12-;3*11-;10-;9-/m000000/s1.
What are the key properties of (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 2807.23 g/mol, XLogP of 27.37, 27 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(2-fluoroethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[2-chloro-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;(15S)-5-[5-(ethoxymethyl)-2-fluoropyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 158535547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).