(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide

C13H17ClFN3O — CID 95711738

IUPAC(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
SMILESN[C@H]1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O/c14-11-8-10(3-4-12(11)15)17-13(19)18-6-1-2-9(16)5-7-18/h3-4,8-9H,1-2,5-7,16H2,(H,17,19)/t9-/m0/s1
InChIKeyGMAPUPSEIUKMQQ-VIFPVBQESA-N
MW285.75 g/mol
LogP2.82
Rot. Bonds1

About (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide

(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide (PubChem CID 95711738) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
PubChem CID95711738
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
SMILESN[C@H]1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O/c14-11-8-10(3-4-12(11)15)17-13(19)18-6-1-2-9(16)5-7-18/h3-4,8-9H,1-2,5-7,16H2,(H,17,19)/t9-/m0/s1
InChIKeyGMAPUPSEIUKMQQ-VIFPVBQESA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 108987923
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7364521
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
2-(3-aminopyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 119917629
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
N-(3-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335785
N-(4-chloro-3-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223585
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide?
The IUPAC name of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide (CID 95711738) is (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide?
The canonical SMILES for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide is N[C@H]1CCCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide?
The InChIKey is GMAPUPSEIUKMQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-11-8-10(3-4-12(11)15)17-13(19)18-6-1-2-9(16)5-7-18/h3-4,8-9H,1-2,5-7,16H2,(H,17,19)/t9-/m0/s1.
What are the key properties of (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide?
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide has a molecular weight of 285.75 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 95711738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).