5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine

C31H31Cl2FN6O2S — CID 167294445

About 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine

5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine (PubChem CID 167294445) has the molecular formula C31H31Cl2FN6O2S and a molecular weight of 641.60 g/mol. Its IUPAC name is 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine
• PubChem CID: 167294445
• Molecular Formula: C31H31Cl2FN6O2S
• Molecular Weight: 641.60 g/mol
• Exact Mass: 640.16
• IUPAC Name: 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine
• SMILES: Nc1cc2c(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c(Cl)ccc2s1
• InChI: InChI=1S/C31H31Cl2FN6O2S/c32-17-4-6-20-16(11-21(35)43-20)22(17)23-25(33)28-24-27(26(23)34)37-30(42-14-31-7-1-9-39(31)10-2-8-31)38-29(24)40-12-15-3-5-18(36-15)19(40)13-41-28/h4,6,11,15,18-19,36H,1-3,5,7-10,12-14,35H2/t15-,18+,19-/m1/s1
• InChIKey: PSEPMIPFXVTEGZ-AYOQOUSVSA-N
• XLogP: 6.25
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine?

The IUPAC name of 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine (CID 167294445) is 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine.

What is the SMILES notation for 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine?

The canonical SMILES for 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine is Nc1cc2c(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c(Cl)ccc2s1.

What is the InChIKey of 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine?

The InChIKey is PSEPMIPFXVTEGZ-AYOQOUSVSA-N. The full InChI is InChI=1S/C31H31Cl2FN6O2S/c32-17-4-6-20-16(11-21(35)43-20)22(17)23-25(33)28-24-27(26(23)34)37-30(42-14-31-7-1-9-39(31)10-2-8-31)38-29(24)40-12-15-3-5-18(36-15)19(40)13-41-28/h4,6,11,15,18-19,36H,1-3,5,7-10,12-14,35H2/t15-,18+,19-/m1/s1.

What are the key properties of 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine?

5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine has a molecular weight of 641.60 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(4R,7S,8S)-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophen-2-amine is sourced from PubChem (CID 167294445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).