N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide

C10H15ClFN3O — CID 146342455

IUPACN-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1=CC=C(F)[C@H](Cl)NC1
InChIInChI=1S/C10H15ClFN3O/c1-15(2)6-9(16)14-7-3-4-8(12)10(11)13-5-7/h3-4,10,13H,5-6H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeyGVBHVFXSNMYBBO-SNVBAGLBSA-N
MW247.70 g/mol
LogP0.57
Rot. Bonds3

About N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide

N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide (PubChem CID 146342455) has the molecular formula C10H15ClFN3O and a molecular weight of 247.70 g/mol. Its IUPAC name is N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide
PubChem CID146342455
Molecular FormulaC10H15ClFN3O
Molecular Weight247.70 g/mol
Exact Mass247.09
IUPAC NameN-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1=CC=C(F)[C@H](Cl)NC1
InChIInChI=1S/C10H15ClFN3O/c1-15(2)6-9(16)14-7-3-4-8(12)10(11)13-5-7/h3-4,10,13H,5-6H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeyGVBHVFXSNMYBBO-SNVBAGLBSA-N
XLogP0.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide (CID 146342455) is N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NC1=CC=C(F)[C@H](Cl)NC1.
What is the InChIKey of N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is GVBHVFXSNMYBBO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15ClFN3O/c1-15(2)6-9(16)14-7-3-4-8(12)10(11)13-5-7/h3-4,10,13H,5-6H2,1-2H3,(H,14,16)/t10-/m1/s1.
What are the key properties of N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide?
N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 247.70 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 146342455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).