1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one

C31H31FN4O2 — CID 123889244

IUPAC1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESCC(ON=Cc1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31FN4O2/c1-31(23-8-4-2-5-9-23,24-10-6-3-7-11-24)38-34-20-22-21-36(25-12-13-25)28-19-29(35-16-14-33-15-17-35)27(32)18-26(28)30(22)37/h2-11,18-21,25,33H,12-17H2,1H3
InChIKeyDSQHQDCWZSPDGU-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.20
Rot. Bonds7

About 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one

1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one (PubChem CID 123889244) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one
PubChem CID123889244
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC Name1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESCC(ON=Cc1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31FN4O2/c1-31(23-8-4-2-5-9-23,24-10-6-3-7-11-24)38-34-20-22-21-36(25-12-13-25)28-19-29(35-16-14-33-15-17-35)27(32)18-26(28)30(22)37/h2-11,18-21,25,33H,12-17H2,1H3
InChIKeyDSQHQDCWZSPDGU-UHFFFAOYSA-N
XLogP5.20
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(Z)-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 56926767
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
1-cyclopropyl-3-[(E)-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-2H-quinolin-3-ylidene)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 163746100
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15537057
1-cyclopropyl-6-fluoro-3-(4-methyl-5-sulfanylidenedithiol-3-yl)-7-piperazin-1-ylquinolin-4-one
CID 155815965

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The IUPAC name of 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one (CID 123889244) is 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one is CC(ON=Cc1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The InChIKey is DSQHQDCWZSPDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-31(23-8-4-2-5-9-23,24-10-6-3-7-11-24)38-34-20-22-21-36(25-12-13-25)28-19-29(35-16-14-33-15-17-35)27(32)18-26(28)30(22)37/h2-11,18-21,25,33H,12-17H2,1H3.
What are the key properties of 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one?
1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one has a molecular weight of 510.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,1-diphenylethoxyiminomethyl)-6-fluoro-7-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 123889244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).