(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C51H52F5N7O4 — CID 177333470

About (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333470) has the molecular formula C51H52F5N7O4 and a molecular weight of 922.01 g/mol. Its IUPAC name is (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

• Compound Name: (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• PubChem CID: 177333470
• Molecular Formula: C51H52F5N7O4
• Molecular Weight: 922.01 g/mol
• Exact Mass: 921.40
• IUPAC Name: (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3[C@H]([C@H](C)O4)[C@@H]4CC[C@H]([C@H]3C)N4Cc3ccccc3)c(C(F)(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C51H52F5N7O4/c1-29-43(51(54,55)56)38(24-41(44(29)52)61(26-33-12-16-36(65-5)17-13-33)27-34-14-18-37(66-6)19-15-34)46-45(53)47(57-25-35-22-23-60(4)59-35)42-49(58-46)67-31(3)48-40-21-20-39(30(2)63(48)50(42)64)62(40)28-32-10-8-7-9-11-32/h7-19,22-24,30-31,39-40,48H,20-21,25-28H2,1-6H3,(H,57,58)/t30-,31+,39-,40+,48-/m1/s1
• InChIKey: UJHZILMRAUOCAM-CBVLVUAXSA-N
• XLogP: 9.95
• TPSA: 97.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.01
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The IUPAC name of (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333470) is (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

What is the SMILES notation for (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The canonical SMILES for (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3[C@H]([C@H](C)O4)[C@@H]4CC[C@H]([C@H]3C)N4Cc3ccccc3)c(C(F)(F)F)c(C)c2F)cc1.

What is the InChIKey of (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The InChIKey is UJHZILMRAUOCAM-CBVLVUAXSA-N. The full InChI is InChI=1S/C51H52F5N7O4/c1-29-43(51(54,55)56)38(24-41(44(29)52)61(26-33-12-16-36(65-5)17-13-33)27-34-14-18-37(66-6)19-15-34)46-45(53)47(57-25-35-22-23-60(4)59-35)42-49(58-46)67-31(3)48-40-21-20-39(30(2)63(48)50(42)64)62(40)28-32-10-8-7-9-11-32/h7-19,22-24,30-31,39-40,48H,20-21,25-28H2,1-6H3,(H,57,58)/t30-,31+,39-,40+,48-/m1/s1.

What are the key properties of (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 922.01 g/mol, XLogP of 9.95, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).