2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile

C17H17N3O — CID 72911571

IUPAC2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)CCN(c1ncccc1C#N)CC2
InChIInChI=1S/C17H17N3O/c1-21-16-5-4-13-6-9-20(10-7-14(13)11-16)17-15(12-18)3-2-8-19-17/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyLRWOWODBBXPDEP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.57
Rot. Bonds2

About 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile

2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile (PubChem CID 72911571) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
PubChem CID72911571
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)CCN(c1ncccc1C#N)CC2
InChIInChI=1S/C17H17N3O/c1-21-16-5-4-13-6-9-20(10-7-14(13)11-16)17-15(12-18)3-2-8-19-17/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyLRWOWODBBXPDEP-UHFFFAOYSA-N
XLogP2.57
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 28792674
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 151735718
4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 11507918
7-methoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 57042717
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133456811
4-(3-cyano-2-pyridinyl)-N-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 78324718

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile (CID 72911571) is 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile is COc1ccc2c(c1)CCN(c1ncccc1C#N)CC2.
What is the InChIKey of 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile?
The InChIKey is LRWOWODBBXPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-16-5-4-13-6-9-20(10-7-14(13)11-16)17-15(12-18)3-2-8-19-17/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile?
2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 72911571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).