1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

C17H18N2O2 — CID 114336838

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCOc1ncccc1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-21-17-13(6-4-10-18-17)12-19-11-5-9-16(20)14-7-2-3-8-15(14)19/h2-4,6-8,10H,5,9,11-12H2,1H3
InChIKeyVZGMSHKVMRMBLP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.07
Rot. Bonds3

About 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336838) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336838
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCOc1ncccc1CN1CCCC(=O)c2ccccc21
InChIInChI=1S/C17H18N2O2/c1-21-17-13(6-4-10-18-17)12-19-11-5-9-16(20)14-7-2-3-8-15(14)19/h2-4,6-8,10H,5,9,11-12H2,1H3
InChIKeyVZGMSHKVMRMBLP-UHFFFAOYSA-N
XLogP3.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336838) is 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is COc1ncccc1CN1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is VZGMSHKVMRMBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17-13(6-4-10-18-17)12-19-11-5-9-16(20)14-7-2-3-8-15(14)19/h2-4,6-8,10H,5,9,11-12H2,1H3.
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 282.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).