7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile

C13H14ClN3O — CID 82624606

IUPAC7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
SMILESCC(=O)N1CCc2c(C)nc(Cl)c(C#N)c2CC1
InChIInChI=1S/C13H14ClN3O/c1-8-10-3-5-17(9(2)18)6-4-11(10)12(7-15)13(14)16-8/h3-6H2,1-2H3
InChIKeySAVGUKTZMVLAHF-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.86
Rot. Bonds

About 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile

7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile (PubChem CID 82624606) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile.

Molecular Properties

Compound Name7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
PubChem CID82624606
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
SMILESCC(=O)N1CCc2c(C)nc(Cl)c(C#N)c2CC1
InChIInChI=1S/C13H14ClN3O/c1-8-10-3-5-17(9(2)18)6-4-11(10)12(7-15)13(14)16-8/h3-6H2,1-2H3
InChIKeySAVGUKTZMVLAHF-UHFFFAOYSA-N
XLogP1.86
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
3-chloro-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
CID 96603656
6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170
3-(4-acetylpiperazin-1-yl)-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 4911068
3-chloro-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carboxylic acid
CID 96591763
3-chloro-1-(2-hydroxyethylamino)-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 613602
3-chloro-1-(diethylamino)-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 619394
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloroacetamide
CID 71668774
7-acetyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carbonitrile
CID 146152872
3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile
CID 97181778
1-acetyl-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 131086113
2,4,6-trichloropyridine-3,5-dicarbonitrile
CID 15206362

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile?
The IUPAC name of 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile (CID 82624606) is 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile.
What is the SMILES notation for 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile?
The canonical SMILES for 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile is CC(=O)N1CCc2c(C)nc(Cl)c(C#N)c2CC1.
What is the InChIKey of 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile?
The InChIKey is SAVGUKTZMVLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-10-3-5-17(9(2)18)6-4-11(10)12(7-15)13(14)16-8/h3-6H2,1-2H3.
What are the key properties of 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile?
7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile has a molecular weight of 263.73 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile is sourced from PubChem (CID 82624606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).