3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide

C25H25BrF2N2O — CID 91271088

IUPAC3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(F)c(F)cc12)C1CCCCC1
InChIInChI=1S/C25H25BrF2N2O/c1-15(16-8-4-2-5-9-16)29-25(31)23-18-12-20(27)21(28)13-22(18)30-24(19(23)14-26)17-10-6-3-7-11-17/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyLWIRRFYLJXVKQL-HNNXBMFYSA-N
MW487.39 g/mol
LogP6.77
Rot. Bonds5

About 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide

3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide (PubChem CID 91271088) has the molecular formula C25H25BrF2N2O and a molecular weight of 487.39 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide
PubChem CID91271088
Molecular FormulaC25H25BrF2N2O
Molecular Weight487.39 g/mol
Exact Mass486.11
IUPAC Name3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(F)c(F)cc12)C1CCCCC1
InChIInChI=1S/C25H25BrF2N2O/c1-15(16-8-4-2-5-9-16)29-25(31)23-18-12-20(27)21(28)13-22(18)30-24(19(23)14-26)17-10-6-3-7-11-17/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyLWIRRFYLJXVKQL-HNNXBMFYSA-N
XLogP6.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide 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 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide?
The IUPAC name of 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide (CID 91271088) is 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CBr)c(-c2ccccc2)nc2cc(F)c(F)cc12)C1CCCCC1.
What is the InChIKey of 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide?
The InChIKey is LWIRRFYLJXVKQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25BrF2N2O/c1-15(16-8-4-2-5-9-16)29-25(31)23-18-12-20(27)21(28)13-22(18)30-24(19(23)14-26)17-10-6-3-7-11-17/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,29,31)/t15-/m0/s1.
What are the key properties of 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide?
3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide has a molecular weight of 487.39 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 91271088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).