4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile

C24H23N3O — CID 70665393

IUPAC4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile
SMILESCc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C24H23N3O/c1-17-6-11-27-22(12-17)16-28-24-5-2-18(15-25)13-23(24)21-4-3-19-7-9-26-10-8-20(19)14-21/h2-6,11-14,26H,7-10,16H2,1H3
InChIKeyZDSYONDWGBGPTQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.20
Rot. Bonds4

About 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile

4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile (PubChem CID 70665393) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile
PubChem CID70665393
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile
SMILESCc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C24H23N3O/c1-17-6-11-27-22(12-17)16-28-24-5-2-18(15-25)13-23(24)21-4-3-19-7-9-26-10-8-20(19)14-21/h2-6,11-14,26H,7-10,16H2,1H3
InChIKeyZDSYONDWGBGPTQ-UHFFFAOYSA-N
XLogP4.20
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile?
The IUPAC name of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile (CID 70665393) is 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile is Cc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile?
The InChIKey is ZDSYONDWGBGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-17-6-11-27-22(12-17)16-28-24-5-2-18(15-25)13-23(24)21-4-3-19-7-9-26-10-8-20(19)14-21/h2-6,11-14,26H,7-10,16H2,1H3.
What are the key properties of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile?
4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzonitrile is sourced from PubChem (CID 70665393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).