(5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C34H35ClF3N7O3 — CID 176769408

About (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 176769408) has the molecular formula C34H35ClF3N7O3 and a molecular weight of 682.15 g/mol. Its IUPAC name is (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 176769408
• Molecular Formula: C34H35ClF3N7O3
• Molecular Weight: 682.15 g/mol
• Exact Mass: 681.24
• IUPAC Name: (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• SMILES: C[C@@H]1C[C@@H]1c1c(Cl)cc2[nH]ncc2c1-c1c(F)cc2c(N3CCC[C@]4(CNC(=O)O4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C34H35ClF3N7O3/c1-17-8-19(17)25-22(35)10-24-21(12-40-43-24)26(25)27-23(37)9-20-29(28(27)38)41-31(47-16-33-4-2-7-45(33)13-18(36)11-33)42-30(20)44-6-3-5-34(15-44)14-39-32(46)48-34/h9-10,12,17-19H,2-8,11,13-16H2,1H3,(H,39,46)(H,40,43)/t17-,18-,19+,33+,34+/m1/s1
• InChIKey: VXZOQBSQEFNQKN-WQZOISOESA-N
• XLogP: 6.26
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.15
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The IUPAC name of (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 176769408) is (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The canonical SMILES for (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is C[C@@H]1C[C@@H]1c1c(Cl)cc2[nH]ncc2c1-c1c(F)cc2c(N3CCC[C@]4(CNC(=O)O4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The InChIKey is VXZOQBSQEFNQKN-WQZOISOESA-N. The full InChI is InChI=1S/C34H35ClF3N7O3/c1-17-8-19(17)25-22(35)10-24-21(12-40-43-24)26(25)27-23(37)9-20-29(28(27)38)41-31(47-16-33-4-2-7-45(33)13-18(36)11-33)42-30(20)44-6-3-5-34(15-44)14-39-32(46)48-34/h9-10,12,17-19H,2-8,11,13-16H2,1H3,(H,39,46)(H,40,43)/t17-,18-,19+,33+,34+/m1/s1.

What are the key properties of (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

(5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 682.15 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-[7-[6-chloro-5-[(1S,2R)-2-methylcyclopropyl]-1H-indazol-4-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 176769408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).