10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one

C31H25ClF2N6O2 — CID 172587952

About 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one

10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one (PubChem CID 172587952) has the molecular formula C31H25ClF2N6O2 and a molecular weight of 587.03 g/mol. Its IUPAC name is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one
• PubChem CID: 172587952
• Molecular Formula: C31H25ClF2N6O2
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.17
• IUPAC Name: 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one
• SMILES: O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1-c1ccnc(-c3c4cn[nH]c4cc4ccc(F)c(Cl)c34)c1C21CC1
• InChI: InChI=1S/C31H25ClF2N6O2/c32-25-19(34)3-2-15-10-20-18(12-36-39-20)22(21(15)25)26-24-17(4-8-35-26)23-27(31(24)6-7-31)37-29(38-28(23)41)42-14-30-5-1-9-40(30)13-16(33)11-30/h2-4,8,10,12,16H,1,5-7,9,11,13-14H2,(H,36,39)(H,37,38,41)/t16-,30+/m1/s1
• InChIKey: WQCYTCLQHDGBJS-JTBPQFFMSA-N
• XLogP: 5.67
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one?

The IUPAC name of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one (CID 172587952) is 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one.

What is the SMILES notation for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one?

The canonical SMILES for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one is O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1-c1ccnc(-c3c4cn[nH]c4cc4ccc(F)c(Cl)c34)c1C21CC1.

What is the InChIKey of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one?

The InChIKey is WQCYTCLQHDGBJS-JTBPQFFMSA-N. The full InChI is InChI=1S/C31H25ClF2N6O2/c32-25-19(34)3-2-15-10-20-18(12-36-39-20)22(21(15)25)26-24-17(4-8-35-26)23-27(31(24)6-7-31)37-29(38-28(23)41)42-14-30-5-1-9-40(30)13-16(33)11-30/h2-4,8,10,12,16H,1,5-7,9,11,13-14H2,(H,36,39)(H,37,38,41)/t16-,30+/m1/s1.

What are the key properties of 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one?

10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one has a molecular weight of 587.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-8,1'-cyclopropane]-3-one is sourced from PubChem (CID 172587952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).