3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

C34H38ClFN6O2 — CID 143576135

IUPAC3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCCN)c4ccccc4)n2)cn3CC2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C34H38ClFN6O2/c1-40-15-17-41(18-16-40)31-20-30-27(19-29(31)36)32(43)28(22-42(30)21-23-10-12-25(35)13-11-23)33-38-34(44-39-33)26(9-5-6-14-37)24-7-3-2-4-8-24/h2-4,7-8,10-12,19-20,22,25-26H,5-6,9,13-18,21,37H2,1H3
InChIKeyCAEBZPWHIYMKTQ-UHFFFAOYSA-N
MW617.17 g/mol
LogP5.70
Rot. Bonds10

About 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 143576135) has the molecular formula C34H38ClFN6O2 and a molecular weight of 617.17 g/mol. Its IUPAC name is 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID143576135
Molecular FormulaC34H38ClFN6O2
Molecular Weight617.17 g/mol
Exact Mass616.27
IUPAC Name3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCCN)c4ccccc4)n2)cn3CC2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C34H38ClFN6O2/c1-40-15-17-41(18-16-40)31-20-30-27(19-29(31)36)32(43)28(22-42(30)21-23-10-12-25(35)13-11-23)33-38-34(44-39-33)26(9-5-6-14-37)24-7-3-2-4-8-24/h2-4,7-8,10-12,19-20,22,25-26H,5-6,9,13-18,21,37H2,1H3
InChIKeyCAEBZPWHIYMKTQ-UHFFFAOYSA-N
XLogP5.70
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 143576135) is 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(C(CCCCN)c4ccccc4)n2)cn3CC2=CCC(Cl)C=C2)CC1.
What is the InChIKey of 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is CAEBZPWHIYMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN6O2/c1-40-15-17-41(18-16-40)31-20-30-27(19-29(31)36)32(43)28(22-42(30)21-23-10-12-25(35)13-11-23)33-38-34(44-39-33)26(9-5-6-14-37)24-7-3-2-4-8-24/h2-4,7-8,10-12,19-20,22,25-26H,5-6,9,13-18,21,37H2,1H3.
What are the key properties of 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 617.17 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-amino-1-phenylpentyl)-1,2,4-oxadiazol-3-yl]-1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 143576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).