N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide

C17H22ClN3O3 — CID 167754303

IUPACN-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CCCCN(C(=O)c2cc(=O)cc(Cl)[nH]2)C1
InChIInChI=1S/C17H22ClN3O3/c1-11(2)7-16(23)19-12-5-3-4-6-21(10-12)17(24)14-8-13(22)9-15(18)20-14/h7-9,12H,3-6,10H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyNQUCEXHVJGLDMR-LBPRGKRZSA-N
MW351.83 g/mol
LogP2.11
Rot. Bonds3

About N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide

N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide (PubChem CID 167754303) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
PubChem CID167754303
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H]1CCCCN(C(=O)c2cc(=O)cc(Cl)[nH]2)C1
InChIInChI=1S/C17H22ClN3O3/c1-11(2)7-16(23)19-12-5-3-4-6-21(10-12)17(24)14-8-13(22)9-15(18)20-14/h7-9,12H,3-6,10H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1
InChIKeyNQUCEXHVJGLDMR-LBPRGKRZSA-N
XLogP2.11
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-3-methylbut-2-enamide
CID 166367772
(4-chloro-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
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[1-(5-chloro-7-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 139371705
(5-chloro-7-methyl-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 70684084
(4,5-dichloro-1H-pyrrol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66260480
[(3S)-3-aminopyrrolidin-1-yl]-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methanone
CID 121433323
N-[(3S)-1-(2,4-dichloro-6-hydroxybenzoyl)piperidin-3-yl]acetamide
CID 96570731
N-[(3R)-1-(2,4-dichloro-6-hydroxybenzoyl)piperidin-3-yl]acetamide
CID 96570730
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424560
N-(azetidin-3-yl)-3-methylbut-2-enamide
CID 66185588
6-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 121146641
[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide (CID 167754303) is N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@H]1CCCCN(C(=O)c2cc(=O)cc(Cl)[nH]2)C1.
What is the InChIKey of N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
The InChIKey is NQUCEXHVJGLDMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-11(2)7-16(23)19-12-5-3-4-6-21(10-12)17(24)14-8-13(22)9-15(18)20-14/h7-9,12H,3-6,10H2,1-2H3,(H,19,23)(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide?
N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide has a molecular weight of 351.83 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(6-chloro-4-oxo-1H-pyridine-2-carbonyl)azepan-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 167754303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).