1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

C32H27ClF5N5O2 — CID 171412064

About 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171412064) has the molecular formula C32H27ClF5N5O2 and a molecular weight of 644.04 g/mol. Its IUPAC name is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171412064
• Molecular Formula: C32H27ClF5N5O2
• Molecular Weight: 644.04 g/mol
• Exact Mass: 643.18
• IUPAC Name: 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCC2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)c(F)cc12
• InChI: InChI=1S/C32H27ClF5N5O2/c1-15(34)31(44)42-9-8-23-24(42)13-43(23)30-20-11-22(37)26(19-5-3-4-16-6-7-21(36)27(33)25(16)19)28(38)29(20)39-32(40-30)45-14-18-10-17(35)12-41(18)2/h3-7,11,17-18,23-24H,1,8-10,12-14H2,2H3/t17-,18+,23?,24-/m1/s1
• InChIKey: WZNVUWQQFXTDDW-DONMXXJWSA-N
• XLogP: 6.21
• 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	644.04
LogP ≤ 5	6.21
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-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 171412064) is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCC2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)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-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is WZNVUWQQFXTDDW-DONMXXJWSA-N. The full InChI is InChI=1S/C32H27ClF5N5O2/c1-15(34)31(44)42-9-8-23-24(42)13-43(23)30-20-11-22(37)26(19-5-3-4-16-6-7-21(36)27(33)25(16)19)28(38)29(20)39-32(40-30)45-14-18-10-17(35)12-41(18)2/h3-7,11,17-18,23-24H,1,8-10,12-14H2,2H3/t17-,18+,23?,24-/m1/s1.

What are the key properties of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 644.04 g/mol, XLogP of 6.21, 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-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171412064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).