6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one

C30H29ClFN5O2 — CID 146235951

About 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one (PubChem CID 146235951) has the molecular formula C30H29ClFN5O2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one
• PubChem CID: 146235951
• Molecular Formula: C30H29ClFN5O2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.20
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3CCC)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H29ClFN5O2/c1-4-9-20-10-8-13-33-28(20)37-26-17-22(21-11-6-7-12-25(21)32)24(31)16-23(26)29(34-30(37)39)36-15-14-35(18-19(36)3)27(38)5-2/h5-8,10-13,16-17,19H,2,4,9,14-15,18H2,1,3H3/t19-/m0/s1
• InChIKey: YMFIPXSLNPORTM-IBGZPJMESA-N
• XLogP: 5.42
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.42
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 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one (CID 146235951) is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3CCC)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one?

The InChIKey is YMFIPXSLNPORTM-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c1-4-9-20-10-8-13-33-28(20)37-26-17-22(21-11-6-7-12-25(21)32)24(31)16-23(26)29(34-30(37)39)36-15-14-35(18-19(36)3)27(38)5-2/h5-8,10-13,16-17,19H,2,4,9,14-15,18H2,1,3H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one?

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one has a molecular weight of 546.05 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one is sourced from PubChem (CID 146235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).