3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

C27H30FN3O4 — CID 59311240

IUPAC3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)c3cc(F)c(NC4CCCCC4)cc3n(C3CCCC3)c2=O)c1
InChIInChI=1S/C27H30FN3O4/c28-22-14-21-24(15-23(22)29-19-9-2-1-3-10-19)31(20-11-4-5-12-20)27(35)30(25(21)32)16-17-7-6-8-18(13-17)26(33)34/h6-8,13-15,19-20,29H,1-5,9-12,16H2,(H,33,34)
InChIKeyJWDGIUSKRNMJCO-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.91
Rot. Bonds6

About 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid

3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 59311240) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID59311240
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)c3cc(F)c(NC4CCCCC4)cc3n(C3CCCC3)c2=O)c1
InChIInChI=1S/C27H30FN3O4/c28-22-14-21-24(15-23(22)29-19-9-2-1-3-10-19)31(20-11-4-5-12-20)27(35)30(25(21)32)16-17-7-6-8-18(13-17)26(33)34/h6-8,13-15,19-20,29H,1-5,9-12,16H2,(H,33,34)
InChIKeyJWDGIUSKRNMJCO-UHFFFAOYSA-N
XLogP4.91
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
4-(3-Benzyl-4-oxo-1,2-dihydroquinazolin-2-yl)benzoic acid
CID 16339354
2-[2-(3-amino-3-oxopropyl)-4-[[(2R)-3,5,6-trioxo-4-pentyl-1-(propan-2-ylcarbamoyl)piperazin-2-yl]methyl]anilino]benzoic acid
CID 45273053
15-[2-(Dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,5,7,9,11,13(17)-hexaene-4,14,16-trione
CID 135462408
7-[4-[(4-Carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155560234
2-[1-[2-(4,4-Dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
CID 170450482
4-[[3-[4-[(4-Fluorophenyl)methyl]-1-piperidyl]propyl-phenyl-carbamoyl]amino]benzoic acid
CID 3008338
2-Amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
CID 177377852
4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic Acid
CID 5228100
4-(2,4-Dioxo-1,3-diazinan-1-yl)-3-methylbenzoic acid
CID 167583364
3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)benzoic acid
CID 177655745
4-[[6-[[2-(4-Fluorophenyl)acetyl]amino]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 11988622

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid (CID 59311240) is 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2c(=O)c3cc(F)c(NC4CCCCC4)cc3n(C3CCCC3)c2=O)c1.
What is the InChIKey of 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is JWDGIUSKRNMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c28-22-14-21-24(15-23(22)29-19-9-2-1-3-10-19)31(20-11-4-5-12-20)27(35)30(25(21)32)16-17-7-6-8-18(13-17)26(33)34/h6-8,13-15,19-20,29H,1-5,9-12,16H2,(H,33,34).
What are the key properties of 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid?
3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 59311240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).