(6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one

C63H61ClF4N8O8 — CID 172512991

About (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one

(6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one (PubChem CID 172512991) has the molecular formula C63H61ClF4N8O8 and a molecular weight of 1169.67 g/mol. Its IUPAC name is (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one.

Molecular Properties

• Compound Name: (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one
• PubChem CID: 172512991
• Molecular Formula: C63H61ClF4N8O8
• Molecular Weight: 1169.67 g/mol
• Exact Mass: 1168.42
• IUPAC Name: (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6C[C@H]7COCC(=O)N76)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
• InChI: InChI=1S/C63H61ClF4N8O8/c1-37-28-50(73(30-39-9-17-45(78-3)18-10-39)31-40-11-19-46(79-4)20-12-40)70-57(54(37)63(66,67)68)52-55(64)59-53-58(56(52)65)71-62(84-35-44-29-43-34-82-36-51(77)76(43)44)72-61(53)75(26-27-83-59)38(2)49-8-7-25-69-60(49)74(32-41-13-21-47(80-5)22-14-41)33-42-15-23-48(81-6)24-16-42/h7-25,28,38,43-44H,26-27,29-36H2,1-6H3/t38-,43+,44+/m1/s1
• InChIKey: GBMCMZZXOUXHMC-VKOZSEBLSA-N
• XLogP: 11.99
• TPSA: 146.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.67
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one?

The IUPAC name of (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one (CID 172512991) is (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one.

What is the SMILES notation for (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one?

The canonical SMILES for (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6C[C@H]7COCC(=O)N76)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1.

What is the InChIKey of (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one?

The InChIKey is GBMCMZZXOUXHMC-VKOZSEBLSA-N. The full InChI is InChI=1S/C63H61ClF4N8O8/c1-37-28-50(73(30-39-9-17-45(78-3)18-10-39)31-40-11-19-46(79-4)20-12-40)70-57(54(37)63(66,67)68)52-55(64)59-53-58(56(52)65)71-62(84-35-44-29-43-34-82-36-51(77)76(43)44)72-61(53)75(26-27-83-59)38(2)49-8-7-25-69-60(49)74(32-41-13-21-47(80-5)22-14-41)33-42-15-23-48(81-6)24-16-42/h7-25,28,38,43-44H,26-27,29-36H2,1-6H3/t38-,43+,44+/m1/s1.

What are the key properties of (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one?

(6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one has a molecular weight of 1169.67 g/mol, XLogP of 11.99, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 172512991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).