4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

C20H18FN3O4 — CID 146442498

IUPAC4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3cc(F)ccc3nc12
InChIInChI=1S/C20H18FN3O4/c21-12-5-8-16-15(10-12)19(26)24-9-1-2-14(17(24)23-16)18(25)22-13-6-3-11(4-7-13)20(27)28/h1-2,5,8-11,13H,3-4,6-7H2,(H,22,25)(H,27,28)
InChIKeyOVDXZTJPAKPRKB-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.36
Rot. Bonds3

About 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 146442498) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID146442498
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3cc(F)ccc3nc12
InChIInChI=1S/C20H18FN3O4/c21-12-5-8-16-15(10-12)19(26)24-9-1-2-14(17(24)23-16)18(25)22-13-6-3-11(4-7-13)20(27)28/h1-2,5,8-11,13H,3-4,6-7H2,(H,22,25)(H,27,28)
InChIKeyOVDXZTJPAKPRKB-UHFFFAOYSA-N
XLogP2.36
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-cyclopropyl-8-methyl-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146442509
N-(1-benzylpiperidin-4-yl)-2-bromo-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 22589998
2-fluoro-11-oxo-N-[(2S)-2-phenylpropyl]pyrido[2,1-b]quinazoline-6-carboxamide
CID 94091838
4-[(2-amino-5-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61160859
4-[(6-fluoro-2-methylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060187
4-[[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120524577
4-[[1-(3-fluorophenyl)-4-oxopyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 75429283
4-[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 22058409
1-(2-chloro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)piperidine-4-carboxamide
CID 5094742
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4243646
2-chloro-11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,1-b]quinazoline-6-carboxamide
CID 3243133
4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 146442498) is 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cccn2c(=O)c3cc(F)ccc3nc12.
What is the InChIKey of 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OVDXZTJPAKPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-12-5-8-16-15(10-12)19(26)24-9-1-2-14(17(24)23-16)18(25)22-13-6-3-11(4-7-13)20(27)28/h1-2,5,8-11,13H,3-4,6-7H2,(H,22,25)(H,27,28).
What are the key properties of 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146442498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).