(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide

C15H21F2N3O — CID 95723660

IUPAC(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
SMILESCN(C)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-19(2)12-4-3-8-20(9-7-12)15(21)18-14-6-5-11(16)10-13(14)17/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyMWRCWHYZEZDASI-LBPRGKRZSA-N
MW297.35 g/mol
LogP2.91
Rot. Bonds2

About (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide

(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide (PubChem CID 95723660) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
PubChem CID95723660
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
SMILESCN(C)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H21F2N3O/c1-19(2)12-4-3-8-20(9-7-12)15(21)18-14-6-5-11(16)10-13(14)17/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyMWRCWHYZEZDASI-LBPRGKRZSA-N
XLogP2.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(2,4-difluorophenyl)-3-[(dimethylamino)methyl]piperidine-1-carboxamide
CID 94797423
(3S)-N-(2,4-difluorophenyl)-3-(N,4-dimethylanilino)piperidine-1-carboxamide
CID 97350787
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
(3R)-3-amino-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 102984073
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
4-(1-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 63595164
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
1-N-(2,4-difluorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 42695569
N-(2,4-difluorophenyl)-4-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 24761982
(3S)-N-(2,4-difluorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 97271544
3-[(3S,4R)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133117449

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The IUPAC name of (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide (CID 95723660) is (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The canonical SMILES for (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide is CN(C)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The InChIKey is MWRCWHYZEZDASI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-19(2)12-4-3-8-20(9-7-12)15(21)18-14-6-5-11(16)10-13(14)17/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide?
(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide has a molecular weight of 297.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide is sourced from PubChem (CID 95723660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).