3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

C31H34F5N7O3 — CID 170594640

About 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170594640) has the molecular formula C31H34F5N7O3 and a molecular weight of 647.65 g/mol. Its IUPAC name is 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170594640
• Molecular Formula: C31H34F5N7O3
• Molecular Weight: 647.65 g/mol
• Exact Mass: 647.26
• IUPAC Name: 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H34F5N7O3/c1-13-9-18(37)23(32)20(22(13)31(34,35)36)25-24(33)26-21-28(41-30(40-26)45-12-17-5-4-16-11-44-8-7-42(16)17)43-10-15-3-6-19(38-15)27(43)14(2)46-29(21)39-25/h9,14-17,19,27,38H,3-8,10-12,37H2,1-2H3/t14-,15+,16-,17-,19-,27+/m0/s1
• InChIKey: WWDPSBOTUDGMFX-CDESWMTHSA-N
• XLogP: 4.21
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (CID 170594640) is 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is WWDPSBOTUDGMFX-CDESWMTHSA-N. The full InChI is InChI=1S/C31H34F5N7O3/c1-13-9-18(37)23(32)20(22(13)31(34,35)36)25-24(33)26-21-28(41-30(40-26)45-12-17-5-4-16-11-44-8-7-42(16)17)43-10-15-3-6-19(38-15)27(43)14(2)46-29(21)39-25/h9,14-17,19,27,38H,3-8,10-12,37H2,1-2H3/t14-,15+,16-,17-,19-,27+/m0/s1.

What are the key properties of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 647.65 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).