3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

C32H35ClF2N4O3 — CID 169126226

About 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 169126226) has the molecular formula C32H35ClF2N4O3 and a molecular weight of 597.11 g/mol. Its IUPAC name is 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• PubChem CID: 169126226
• Molecular Formula: C32H35ClF2N4O3
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.24
• IUPAC Name: 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• SMILES: Oc1cc(Cl)c(C2CC2)c(-c2c(F)cc3c(N4CC5CC(O)C(C5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1
• InChI: InChI=1S/C32H35ClF2N4O3/c33-23-12-20(40)11-21(26(23)18-3-4-18)27-24(34)13-22-29(28(27)35)36-31(42-16-32-5-1-7-39(32)8-2-6-32)37-30(22)38-14-17-9-19(15-38)25(41)10-17/h11-13,17-19,25,40-41H,1-10,14-16H2
• InChIKey: BTCZTPZXRMPWTH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The IUPAC name of 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 169126226) is 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

What is the SMILES notation for 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The canonical SMILES for 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is Oc1cc(Cl)c(C2CC2)c(-c2c(F)cc3c(N4CC5CC(O)C(C5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1.

What is the InChIKey of 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The InChIKey is BTCZTPZXRMPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N4O3/c33-23-12-20(40)11-21(26(23)18-3-4-18)27-24(34)13-22-29(28(27)35)36-31(42-16-32-5-1-7-39(32)8-2-6-32)37-30(22)38-14-17-9-19(15-38)25(41)10-17/h11-13,17-19,25,40-41H,1-10,14-16H2.

What are the key properties of 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 597.11 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 169126226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).