4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C17H21FN2O4 — CID 155955393

IUPAC4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1c2ccccc2OCC1F
InChIInChI=1S/C17H21FN2O4/c18-13-9-24-14-4-2-1-3-12(14)15(13)20-17(23)19-11-7-5-10(6-8-11)16(21)22/h1-4,10-11,13,15H,5-9H2,(H,21,22)(H2,19,20,23)
InChIKeyZGPAHDCVRJTIFZ-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.40
Rot. Bonds3

About 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 155955393) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID155955393
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1c2ccccc2OCC1F
InChIInChI=1S/C17H21FN2O4/c18-13-9-24-14-4-2-1-3-12(14)15(13)20-17(23)19-11-7-5-10(6-8-11)16(21)22/h1-4,10-11,13,15H,5-9H2,(H,21,22)(H2,19,20,23)
InChIKeyZGPAHDCVRJTIFZ-UHFFFAOYSA-N
XLogP2.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 155955393) is 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1c2ccccc2OCC1F.
What is the InChIKey of 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZGPAHDCVRJTIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-13-9-24-14-4-2-1-3-12(14)15(13)20-17(23)19-11-7-5-10(6-8-11)16(21)22/h1-4,10-11,13,15H,5-9H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155955393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).