4-chloro-2,6-difluoro-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

C30H32ClF4N7O2 — CID 170595174

About 4-chloro-2,6-difluoro-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-2,6-difluoro-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 170595174) has the molecular formula C30H32ClF4N7O2 and a molecular weight of 634.08 g/mol. Its IUPAC name is 4-chloro-2,6-difluoro-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-2,6-difluoro-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: 170595174
• Molecular Formula: C30H32ClF4N7O2
• Molecular Weight: 634.08 g/mol
• Exact Mass: 633.22
• IUPAC Name: 4-chloro-2,6-difluoro-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: Cc1c(F)c(N)c(F)c(-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/C30H32ClF4N7O2/c1-12-19(31)17(21(34)23(36)20(12)33)24-22(35)25-18-27(40-29(39-25)43-11-30-6-3-7-41(30)9-14(32)8-30)42-10-15-4-5-16(37-15)26(42)13(2)44-28(18)38-24/h13-16,26,37H,3-11,36H2,1-2H3/t13-,14+,15+,16-,26+,30-/m0/s1
• InChIKey: RMPJXSBUOSNOBS-RCVYDVCWSA-N
• XLogP: 4.70
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.08
LogP ≤ 5	4.70
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-2,6-difluoro-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-2,6-difluoro-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 170595174) is 4-chloro-2,6-difluoro-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-2,6-difluoro-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-2,6-difluoro-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 Cc1c(F)c(N)c(F)c(-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-2,6-difluoro-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 RMPJXSBUOSNOBS-RCVYDVCWSA-N. The full InChI is InChI=1S/C30H32ClF4N7O2/c1-12-19(31)17(21(34)23(36)20(12)33)24-22(35)25-18-27(40-29(39-25)43-11-30-6-3-7-41(30)9-14(32)8-30)42-10-15-4-5-16(37-15)26(42)13(2)44-28(18)38-24/h13-16,26,37H,3-11,36H2,1-2H3/t13-,14+,15+,16-,26+,30-/m0/s1.

What are the key properties of 4-chloro-2,6-difluoro-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-2,6-difluoro-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 634.08 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2,6-difluoro-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 170595174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).