N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide

C30H35BrFN3O3 — CID 143677036

IUPACN-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NC(CC=O)c2ccc(Br)cc2)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C30H35BrFN3O3/c1-3-22(4-2)35-18-24(30(38)34-26(14-15-36)19-10-12-20(31)13-11-19)29(37)23-16-25(32)27(17-28(23)35)33-21-8-6-5-7-9-21/h10-13,15-18,21-22,26,33H,3-9,14H2,1-2H3,(H,34,38)
InChIKeyLZNOHACOQGDUDE-UHFFFAOYSA-N
MW584.53 g/mol
LogP7.07
Rot. Bonds10

About N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide

N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide (PubChem CID 143677036) has the molecular formula C30H35BrFN3O3 and a molecular weight of 584.53 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide
PubChem CID143677036
Molecular FormulaC30H35BrFN3O3
Molecular Weight584.53 g/mol
Exact Mass583.18
IUPAC NameN-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide
SMILESCCC(CC)n1cc(C(=O)NC(CC=O)c2ccc(Br)cc2)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C30H35BrFN3O3/c1-3-22(4-2)35-18-24(30(38)34-26(14-15-36)19-10-12-20(31)13-11-19)29(37)23-16-25(32)27(17-28(23)35)33-21-8-6-5-7-9-21/h10-13,15-18,21-22,26,33H,3-9,14H2,1-2H3,(H,34,38)
InChIKeyLZNOHACOQGDUDE-UHFFFAOYSA-N
XLogP7.07
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid
CID 143677000
3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 143677005
[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid
CID 11856071
methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 66962537
methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate;hydrochloride
CID 66962536
2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
CID 11271680
[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857761
2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid
CID 66637088
ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate
CID 86633065
7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid
CID 118619688
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
CID 68916349

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide (CID 143677036) is N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide is CCC(CC)n1cc(C(=O)NC(CC=O)c2ccc(Br)cc2)c(=O)c2cc(F)c(NC3CCCCC3)cc21.
What is the InChIKey of N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide?
The InChIKey is LZNOHACOQGDUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrFN3O3/c1-3-22(4-2)35-18-24(30(38)34-26(14-15-36)19-10-12-20(31)13-11-19)29(37)23-16-25(32)27(17-28(23)35)33-21-8-6-5-7-9-21/h10-13,15-18,21-22,26,33H,3-9,14H2,1-2H3,(H,34,38).
What are the key properties of N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide?
N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide has a molecular weight of 584.53 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide is sourced from PubChem (CID 143677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).