1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C31H30ClFN6O2 — CID 174223228

About 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 174223228) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 174223228
• Molecular Formula: C31H30ClFN6O2
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.21
• IUPAC Name: 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC2CCCN2C)nc2c(F)c(-c3cncc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C31H30ClFN6O2/c1-3-26(40)38-13-11-24-25(38)16-39(24)30-21-10-9-20(22-15-34-14-18-6-4-8-23(32)27(18)22)28(33)29(21)35-31(36-30)41-17-19-7-5-12-37(19)2/h3-4,6,8-10,14-15,19,24-25H,1,5,7,11-13,16-17H2,2H3/t19?,24-,25-/m1/s1
• InChIKey: RWQRRZZCCCKYMA-UCAJRPBESA-N
• XLogP: 5.09
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 174223228) is 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]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,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OCC2CCCN2C)nc2c(F)c(-c3cncc4cccc(Cl)c34)ccc12.

What is the InChIKey of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is RWQRRZZCCCKYMA-UCAJRPBESA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-3-26(40)38-13-11-24-25(38)16-39(24)30-21-10-9-20(22-15-34-14-18-6-4-8-23(32)27(18)22)28(33)29(21)35-31(36-30)41-17-19-7-5-12-37(19)2/h3-4,6,8-10,14-15,19,24-25H,1,5,7,11-13,16-17H2,2H3/t19?,24-,25-/m1/s1.

What are the key properties of 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 573.07 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174223228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).