6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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

C₆₄H₆₅ClF₄N₈O₇ — CID 172513024

About 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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 172513024) has the molecular formula C₆₄H₆₅ClF₄N₈O₇ and a molecular weight of 1169.72 g/mol. Its IUPAC name is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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: 172513024
• Molecular Formula: C₆₄H₆₅ClF₄N₈O₇
• Molecular Weight: 1169.72 g/mol
• Exact Mass: 1168.46
• IUPAC Name: 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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(OCC67CCCN6CCOC7)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
• InChI: InChI=1S/C64H65ClF4N8O7/c1-40-33-51(74(34-42-10-18-46(78-3)19-11-42)35-43-12-20-47(79-4)21-13-43)71-57(54(40)64(67,68)69)52-55(65)59-53-58(56(52)66)72-62(84-39-63-26-8-28-76(63)29-31-82-38-63)73-61(53)77(30-32-83-59)41(2)50-9-7-27-70-60(50)75(36-44-14-22-48(80-5)23-15-44)37-45-16-24-49(81-6)25-17-45/h7,9-25,27,33,41H,8,26,28-32,34-39H2,1-6H3/t41-,63?/m1/s1
• InChIKey: FZLIFQHDMZYAOP-CLRKWZGRSA-N
• XLogP: 12.86
• TPSA: 129.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.72
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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 172513024) is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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(OCC67CCCN6CCOC7)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1.

What is the InChIKey of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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 FZLIFQHDMZYAOP-CLRKWZGRSA-N. The full InChI is InChI=1S/C64H65ClF4N8O7/c1-40-33-51(74(34-42-10-18-46(78-3)19-11-42)35-43-12-20-47(79-4)21-13-43)71-57(54(40)64(67,68)69)52-55(65)59-53-58(56(52)66)72-62(84-39-63-26-8-28-76(63)29-31-82-38-63)73-61(53)77(30-32-83-59)41(2)50-9-7-27-70-60(50)75(36-44-14-22-48(80-5)23-15-44)37-45-16-24-49(81-6)25-17-45/h7,9-25,27,33,41H,8,26,28-32,34-39H2,1-6H3/t41-,63?/m1/s1.

What are the key properties of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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 1169.72 g/mol, XLogP of 12.86, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-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 172513024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172513024 — identifiers, structure, computed properties (public domain)

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