1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C34H31ClF3N5O2 — CID 167139472

About 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 167139472) has the molecular formula C34H31ClF3N5O2 and a molecular weight of 634.10 g/mol. Its IUPAC name is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 167139472
• Molecular Formula: C34H31ClF3N5O2
• Molecular Weight: 634.10 g/mol
• Exact Mass: 633.21
• IUPAC Name: 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)c(F)cc12
• InChI: InChI=1S/C34H31ClF3N5O2/c1-2-26(44)42-15-10-24-25(42)17-43(24)32-21-16-23(37)28(20-7-3-6-19-8-9-22(36)29(35)27(19)20)30(38)31(21)39-33(40-32)45-18-34-11-4-13-41(34)14-5-12-34/h2-3,6-9,16,24-25H,1,4-5,10-15,17-18H2/t24?,25-/m1/s1
• InChIKey: LTGNRWVPMXRWHA-WUBHUQEYSA-N
• XLogP: 6.50
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.10
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 167139472) is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)c(F)cc12.

What is the InChIKey of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is LTGNRWVPMXRWHA-WUBHUQEYSA-N. The full InChI is InChI=1S/C34H31ClF3N5O2/c1-2-26(44)42-15-10-24-25(42)17-43(24)32-21-16-23(37)28(20-7-3-6-19-8-9-22(36)29(35)27(19)20)30(38)31(21)39-33(40-32)45-18-34-11-4-13-41(34)14-5-12-34/h2-3,6-9,16,24-25H,1,4-5,10-15,17-18H2/t24?,25-/m1/s1.

What are the key properties of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 634.10 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).