3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C32H33F5N8O3 — CID 171756937

About 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756937) has the molecular formula C32H33F5N8O3 and a molecular weight of 672.66 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 171756937
• Molecular Formula: C32H33F5N8O3
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.26
• IUPAC Name: 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C32H33F5N8O3/c1-15-12-20(38)24(33)21(23(15)32(35,36)37)26-25(34)27-22-29(43-31(42-27)48-14-18-6-5-17-13-46-10-8-45(17)18)44(9-11-47-30(22)41-26)16(2)19-4-3-7-40-28(19)39/h3-4,7,12,16-18H,5-6,8-11,13-14,38H2,1-2H3,(H2,39,40)/t16-,17+,18+/m1/s1
• InChIKey: YBOCEULORZAIIB-SQNIBIBYSA-N
• XLogP: 5.06
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 171756937) is 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is YBOCEULORZAIIB-SQNIBIBYSA-N. The full InChI is InChI=1S/C32H33F5N8O3/c1-15-12-20(38)24(33)21(23(15)32(35,36)37)26-25(34)27-22-29(43-31(42-27)48-14-18-6-5-17-13-46-10-8-45(17)18)44(9-11-47-30(22)41-26)16(2)19-4-3-7-40-28(19)39/h3-4,7,12,16-18H,5-6,8-11,13-14,38H2,1-2H3,(H2,39,40)/t16-,17+,18+/m1/s1.

What are the key properties of 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 672.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[3-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).