4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol

C33H35ClF4N6O3 — CID 176769431

About 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol

4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol (PubChem CID 176769431) has the molecular formula C33H35ClF4N6O3 and a molecular weight of 675.13 g/mol. Its IUPAC name is 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol
• PubChem CID: 176769431
• Molecular Formula: C33H35ClF4N6O3
• Molecular Weight: 675.13 g/mol
• Exact Mass: 674.24
• IUPAC Name: 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol
• SMILES: C[C@@H]1CC1c1c(Cl)cc2[nH]ncc2c1-c1c(F)cc2c(N3CCOCC(O)(CF)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C33H35ClF4N6O3/c1-17-7-19(17)25-22(34)9-24-21(11-39-42-24)26(25)27-23(37)8-20-29(28(27)38)40-31(47-15-32-3-2-4-44(32)12-18(36)10-32)41-30(20)43-5-6-46-16-33(45,13-35)14-43/h8-9,11,17-19,45H,2-7,10,12-16H2,1H3,(H,39,42)/t17-,18-,19?,32+,33?/m1/s1
• InChIKey: UWLMTVDWFIAJND-ICCGTZMBSA-N
• XLogP: 5.72
• TPSA: 99.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol (CID 176769431) is 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol is C[C@@H]1CC1c1c(Cl)cc2[nH]ncc2c1-c1c(F)cc2c(N3CCOCC(O)(CF)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol?

The InChIKey is UWLMTVDWFIAJND-ICCGTZMBSA-N. The full InChI is InChI=1S/C33H35ClF4N6O3/c1-17-7-19(17)25-22(34)9-24-21(11-39-42-24)26(25)27-23(37)8-20-29(28(27)38)40-31(47-15-32-3-2-4-44(32)12-18(36)10-32)41-30(20)43-5-6-46-16-33(45,13-35)14-43/h8-9,11,17-19,45H,2-7,10,12-16H2,1H3,(H,39,42)/t17-,18-,19?,32+,33?/m1/s1.

What are the key properties of 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol?

4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol has a molecular weight of 675.13 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-chloro-5-[(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]-6-(fluoromethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 176769431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).