1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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

C33H31ClF2N6O2 — CID 175982469

About 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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 175982469) has the molecular formula C33H31ClF2N6O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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: 175982469
• Molecular Formula: C33H31ClF2N6O2
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.22
• IUPAC Name: 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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)N1CC[C@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cncc4cccc(Cl)c34)c(F)cc12
• InChI: InChI=1S/C33H31ClF2N6O2/c1-2-26(43)41-13-8-24-25(41)17-42(24)31-20-14-23(35)28(21-16-37-15-19-6-3-7-22(34)27(19)21)29(36)30(20)38-32(39-31)44-18-33-9-4-11-40(33)12-5-10-33/h2-3,6-7,14-16,24-25H,1,4-5,8-13,17-18H2/t24-,25+/m0/s1
• InChIKey: VWYRMWLVZKYDID-LOSJGSFVSA-N
• XLogP: 5.76
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	5.76
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,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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 175982469) is 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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)N1CC[C@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cncc4cccc(Cl)c34)c(F)cc12.

What is the InChIKey of 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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 VWYRMWLVZKYDID-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H31ClF2N6O2/c1-2-26(43)41-13-8-24-25(41)17-42(24)31-20-14-23(35)28(21-16-37-15-19-6-3-7-22(34)27(19)21)29(36)30(20)38-32(39-31)44-18-33-9-4-11-40(33)12-5-10-33/h2-3,6-7,14-16,24-25H,1,4-5,8-13,17-18H2/t24-,25+/m0/s1.

What are the key properties of 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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,5S)-6-[7-(5-chloroisoquinolin-4-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 617.10 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-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 175982469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).