6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C65H67ClF4N8O7 — CID 172513018

About 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172513018) has the molecular formula C65H67ClF4N8O7 and a molecular weight of 1183.74 g/mol. Its IUPAC name is 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 172513018
• Molecular Formula: C65H67ClF4N8O7
• Molecular Weight: 1183.74 g/mol
• Exact Mass: 1182.48
• IUPAC Name: 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6CC[C@H]7COC(C)CN67)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
• InChI: InChI=1S/C65H67ClF4N8O7/c1-39-31-53(75(33-42-10-20-48(79-4)21-11-42)34-43-12-22-49(80-5)23-13-43)72-59(56(39)65(68,69)70)54-57(66)61-55-60(58(54)67)73-64(85-38-47-19-18-46-37-84-40(2)32-78(46)47)74-63(55)77(29-30-83-61)41(3)52-9-8-28-71-62(52)76(35-44-14-24-50(81-6)25-15-44)36-45-16-26-51(82-7)27-17-45/h8-17,20-28,31,40-41,46-47H,18-19,29-30,32-38H2,1-7H3/t40?,41-,46+,47+/m1/s1
• InChIKey: MTGAOHSXDUSUPP-FBTOUVKFSA-N
• XLogP: 13.25
• TPSA: 129.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.74
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172513018) is 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6CC[C@H]7COC(C)CN67)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1.

What is the InChIKey of 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is MTGAOHSXDUSUPP-FBTOUVKFSA-N. The full InChI is InChI=1S/C65H67ClF4N8O7/c1-39-31-53(75(33-42-10-20-48(79-4)21-11-42)34-43-12-22-49(80-5)23-13-43)72-59(56(39)65(68,69)70)54-57(66)61-55-60(58(54)67)73-64(85-38-47-19-18-46-37-84-40(2)32-78(46)47)74-63(55)77(29-30-83-61)41(3)52-9-8-28-71-62(52)76(35-44-14-24-50(81-6)25-15-44)36-45-16-26-51(82-7)27-17-45/h8-17,20-28,31,40-41,46-47H,18-19,29-30,32-38H2,1-7H3/t40?,41-,46+,47+/m1/s1.

What are the key properties of 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1183.74 g/mol, XLogP of 13.25, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-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-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172513018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).