2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide

C34H33FN6O4 — CID 126842397

IUPAC2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
SMILESNNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C34H33FN6O4/c35-28-18-26-29(41(25-11-12-25)20-27(33(26)44)34(45)38-36)19-30(28)40-16-14-39(15-17-40)21-32(43)37-24-9-7-23(8-10-24)31(42)13-6-22-4-2-1-3-5-22/h1-10,13,18-20,25H,11-12,14-17,21,36H2,(H,37,43)(H,38,45)/b13-6+
InChIKeyGGJQDIHTWAEPTQ-AWNIVKPZSA-N
MW608.67 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide

2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide (PubChem CID 126842397) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
PubChem CID126842397
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
SMILESNNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C34H33FN6O4/c35-28-18-26-29(41(25-11-12-25)20-27(33(26)44)34(45)38-36)19-30(28)40-16-14-39(15-17-40)21-32(43)37-24-9-7-23(8-10-24)31(42)13-6-22-4-2-1-3-5-22/h1-10,13,18-20,25H,11-12,14-17,21,36H2,(H,37,43)(H,38,45)/b13-6+
InChIKeyGGJQDIHTWAEPTQ-AWNIVKPZSA-N
XLogP3.74
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?
The IUPAC name of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide (CID 126842397) is 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide is NNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?
The InChIKey is GGJQDIHTWAEPTQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C34H33FN6O4/c35-28-18-26-29(41(25-11-12-25)20-27(33(26)44)34(45)38-36)19-30(28)40-16-14-39(15-17-40)21-32(43)37-24-9-7-23(8-10-24)31(42)13-6-22-4-2-1-3-5-22/h1-10,13,18-20,25H,11-12,14-17,21,36H2,(H,37,43)(H,38,45)/b13-6+.
What are the key properties of 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?
2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide has a molecular weight of 608.67 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-cyclopropyl-6-fluoro-3-(hydrazinecarbonyl)-4-oxoquinolin-7-yl]piperazin-1-yl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 126842397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).