1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

C34H30ClF4N5O2 — CID 167140285

About 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167140285) has the molecular formula C34H30ClF4N5O2 and a molecular weight of 652.09 g/mol. Its IUPAC name is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167140285
• Molecular Formula: C34H30ClF4N5O2
• Molecular Weight: 652.09 g/mol
• Exact Mass: 651.20
• IUPAC Name: 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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@@]23CCCN2CC(F)C3)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ccc12
• InChI: InChI=1S/C34H30ClF4N5O2/c1-18(36)32(45)43-13-10-25-26(43)16-44(25)31-23-8-7-22(21-5-2-4-19-6-9-24(38)28(35)27(19)21)29(39)30(23)40-33(41-31)46-17-34-11-3-12-42(34)15-20(37)14-34/h2,4-9,20,25-26H,1,3,10-17H2/t20?,25?,26-,34+/m1/s1
• InChIKey: MQEWXMQHJVZAMY-XIQJBQQOSA-N
• XLogP: 6.61
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.09
LogP ≤ 5	6.61
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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 167140285) is 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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@@]23CCCN2CC(F)C3)nc2c(F)c(-c3cccc4ccc(F)c(Cl)c34)ccc12.

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

The InChIKey is MQEWXMQHJVZAMY-XIQJBQQOSA-N. The full InChI is InChI=1S/C34H30ClF4N5O2/c1-18(36)32(45)43-13-10-25-26(43)16-44(25)31-23-8-7-22(21-5-2-4-19-6-9-24(38)28(35)27(19)21)29(39)30(23)40-33(41-31)46-17-34-11-3-12-42(34)15-20(37)14-34/h2,4-9,20,25-26H,1,3,10-17H2/t20?,25?,26-,34+/m1/s1.

What are the key properties of 1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 652.09 g/mol, XLogP of 6.61, 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)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-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 167140285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).