3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one

C27H27BrFN3O2 — CID 175030306

About 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one

3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one (PubChem CID 175030306) has the molecular formula C27H27BrFN3O2 and a molecular weight of 524.43 g/mol. Its IUPAC name is 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
• PubChem CID: 175030306
• Molecular Formula: C27H27BrFN3O2
• Molecular Weight: 524.43 g/mol
• Exact Mass: 523.13
• IUPAC Name: 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
• SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)/C=C/c2ccc(Br)cc2)cn3C2CC2)CC1
• InChI: InChI=1S/C27H27BrFN3O2/c1-2-30-11-13-31(14-12-30)25-16-24-21(15-23(25)29)27(34)22(17-32(24)20-8-9-20)26(33)10-5-18-3-6-19(28)7-4-18/h3-7,10,15-17,20H,2,8-9,11-14H2,1H3/b10-5+
• InChIKey: FFBNFKDTFAJDSM-BJMVGYQFSA-N
• XLogP: 5.28
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one?

The IUPAC name of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one (CID 175030306) is 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one.

What is the SMILES notation for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one?

The canonical SMILES for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)/C=C/c2ccc(Br)cc2)cn3C2CC2)CC1.

What is the InChIKey of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one?

The InChIKey is FFBNFKDTFAJDSM-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H27BrFN3O2/c1-2-30-11-13-31(14-12-30)25-16-24-21(15-23(25)29)27(34)22(17-32(24)20-8-9-20)26(33)10-5-18-3-6-19(28)7-4-18/h3-7,10,15-17,20H,2,8-9,11-14H2,1H3/b10-5+.

What are the key properties of 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one?

3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one has a molecular weight of 524.43 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one is sourced from PubChem (CID 175030306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).