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]-4-chloro-2-fluoro-5-methylaniline

C30H34ClF2N7O3 — CID 170594427

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]-4-chloro-2-fluoro-5-methylaniline

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]-4-chloro-2-fluoro-5-methylaniline (PubChem CID 170594427) has the molecular formula C30H34ClF2N7O3 and a molecular weight of 614.10 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]-4-chloro-2-fluoro-5-methylaniline.

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]-4-chloro-2-fluoro-5-methylaniline
• PubChem CID: 170594427
• Molecular Formula: C30H34ClF2N7O3
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.24
• 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]-4-chloro-2-fluoro-5-methylaniline
• 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)c1Cl
• InChI: InChI=1S/C30H34ClF2N7O3/c1-13-9-18(34)23(32)20(22(13)31)25-24(33)26-21-28(38-30(37-26)42-12-17-5-4-16-11-41-8-7-39(16)17)40-10-15-3-6-19(35-15)27(40)14(2)43-29(21)36-25/h9,14-17,19,27,35H,3-8,10-12,34H2,1-2H3/t14-,15+,16-,17-,19-,27+/m0/s1
• InChIKey: BZVRYXKYKNSWHA-CDESWMTHSA-N
• XLogP: 3.85
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.85
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]-4-chloro-2-fluoro-5-methylaniline?

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]-4-chloro-2-fluoro-5-methylaniline (CID 170594427) 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]-4-chloro-2-fluoro-5-methylaniline.

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]-4-chloro-2-fluoro-5-methylaniline?

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]-4-chloro-2-fluoro-5-methylaniline 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)c1Cl.

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]-4-chloro-2-fluoro-5-methylaniline?

The InChIKey is BZVRYXKYKNSWHA-CDESWMTHSA-N. The full InChI is InChI=1S/C30H34ClF2N7O3/c1-13-9-18(34)23(32)20(22(13)31)25-24(33)26-21-28(38-30(37-26)42-12-17-5-4-16-11-41-8-7-39(16)17)40-10-15-3-6-19(35-15)27(40)14(2)43-29(21)36-25/h9,14-17,19,27,35H,3-8,10-12,34H2,1-2H3/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]-4-chloro-2-fluoro-5-methylaniline?

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]-4-chloro-2-fluoro-5-methylaniline has a molecular weight of 614.10 g/mol, XLogP of 3.85, 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]-4-chloro-2-fluoro-5-methylaniline is sourced from PubChem (CID 170594427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).