4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline

C30H34ClF2N7O2 — CID 171034562

About 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline

4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline (PubChem CID 171034562) has the molecular formula C30H34ClF2N7O2 and a molecular weight of 598.10 g/mol. Its IUPAC name is 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline.

Molecular Properties

• Compound Name: 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline
• PubChem CID: 171034562
• Molecular Formula: C30H34ClF2N7O2
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.24
• IUPAC Name: 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline
• SMILES: Cc1cc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1Cl
• InChI: InChI=1S/C30H34ClF2N7O2/c1-14-8-17(34)9-19(22(14)31)24-23(33)25-21-27(38-29(37-25)41-13-30-6-3-7-39(30)11-16(32)10-30)40-12-18-4-5-20(35-18)26(40)15(2)42-28(21)36-24/h8-9,15-16,18,20,26,35H,3-7,10-13,34H2,1-2H3/t15-,16+,18+,20-,26+,30-/m0/s1
• InChIKey: QGXSKEQAUPSMGZ-LLQFHQSWSA-N
• XLogP: 4.42
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline?

The IUPAC name of 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline (CID 171034562) is 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline.

What is the SMILES notation for 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline?

The canonical SMILES for 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline is Cc1cc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1Cl.

What is the InChIKey of 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline?

The InChIKey is QGXSKEQAUPSMGZ-LLQFHQSWSA-N. The full InChI is InChI=1S/C30H34ClF2N7O2/c1-14-8-17(34)9-19(22(14)31)24-23(33)25-21-27(38-29(37-25)41-13-30-6-3-7-39(30)11-16(32)10-30)40-12-18-4-5-20(35-18)26(40)15(2)42-28(21)36-24/h8-9,15-16,18,20,26,35H,3-7,10-13,34H2,1-2H3/t15-,16+,18+,20-,26+,30-/m0/s1.

What are the key properties of 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline?

4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline has a molecular weight of 598.10 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-5-methylaniline is sourced from PubChem (CID 171034562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).