1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C33H36F2N6O3 — CID 167510653

About 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167510653) has the molecular formula C33H36F2N6O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167510653
• Molecular Formula: C33H36F2N6O3
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.28
• IUPAC Name: 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4c(N=O)cccc4C4CC4)c(F)cc23)[C@H](C)C1
• InChI: InChI=1S/C33H36F2N6O3/c1-3-29(42)39-12-13-41(20(2)17-39)31-25-14-26(35)24(30-23(21-8-9-21)6-4-7-27(30)38-43)15-28(25)36-32(37-31)44-19-33-10-5-11-40(33)18-22(34)16-33/h3-4,6-7,14-15,20-22H,1,5,8-13,16-19H2,2H3/t20-,22-,33?/m1/s1
• InChIKey: BGTNAGTWMDNSFY-LLTIVYCOSA-N
• XLogP: 5.89
• TPSA: 91.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 167510653) is 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4c(N=O)cccc4C4CC4)c(F)cc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BGTNAGTWMDNSFY-LLTIVYCOSA-N. The full InChI is InChI=1S/C33H36F2N6O3/c1-3-29(42)39-12-13-41(20(2)17-39)31-25-14-26(35)24(30-23(21-8-9-21)6-4-7-27(30)38-43)15-28(25)36-32(37-31)44-19-33-10-5-11-40(33)18-22(34)16-33/h3-4,6-7,14-15,20-22H,1,5,8-13,16-19H2,2H3/t20-,22-,33?/m1/s1.

What are the key properties of 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 602.69 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).