[13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone

C29H31BrClF4N5O3 — CID 170771476

About [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone

[13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 170771476) has the molecular formula C29H31BrClF4N5O3 and a molecular weight of 688.95 g/mol. Its IUPAC name is [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

• Compound Name: [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone
• PubChem CID: 170771476
• Molecular Formula: C29H31BrClF4N5O3
• Molecular Weight: 688.95 g/mol
• Exact Mass: 687.12
• IUPAC Name: [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone
• SMILES: O=C(C1CC1(F)F)N1CC2(CCCC3COc4c(Cl)c(Br)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc(c45)N3C2)C1
• InChI: InChI=1S/C29H31BrClF4N5O3/c30-19-20(31)23-18-22(21(19)33)36-26(43-14-28-5-2-6-39(28)9-15(32)7-28)37-24(18)40-13-27(4-1-3-16(40)10-42-23)11-38(12-27)25(41)17-8-29(17,34)35/h15-17H,1-14H2/t15-,16?,17?,28+/m1/s1
• InChIKey: XKCXZTHBDCRTJB-OGBBLICMSA-N
• XLogP: 5.38
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone?

The IUPAC name of [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone (CID 170771476) is [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone.

What is the SMILES notation for [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone?

The canonical SMILES for [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone is O=C(C1CC1(F)F)N1CC2(CCCC3COc4c(Cl)c(Br)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc(c45)N3C2)C1.

What is the InChIKey of [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone?

The InChIKey is XKCXZTHBDCRTJB-OGBBLICMSA-N. The full InChI is InChI=1S/C29H31BrClF4N5O3/c30-19-20(31)23-18-22(21(19)33)36-26(43-14-28-5-2-6-39(28)9-15(32)7-28)37-24(18)40-13-27(4-1-3-16(40)10-42-23)11-38(12-27)25(41)17-8-29(17,34)35/h15-17H,1-14H2/t15-,16?,17?,28+/m1/s1.

What are the key properties of [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone?

[13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 688.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [13-bromo-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[10-oxa-2,16,18-triazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-4,3'-azetidine]-1'-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 170771476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).