3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile

C20H21N3O — CID 97466813

IUPAC3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile
SMILESC=CCn1c2c(ccc1=O)CCN(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H21N3O/c1-2-10-23-19-9-12-22(11-8-18(19)6-7-20(23)24)15-17-5-3-4-16(13-17)14-21/h2-7,13H,1,8-12,15H2
InChIKeyINHFXEOWPPWINU-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.51
Rot. Bonds4

About 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile

3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile (PubChem CID 97466813) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile
PubChem CID97466813
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile
SMILESC=CCn1c2c(ccc1=O)CCN(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H21N3O/c1-2-10-23-19-9-12-22(11-8-18(19)6-7-20(23)24)15-17-5-3-4-16(13-17)14-21/h2-7,13H,1,8-12,15H2
InChIKeyINHFXEOWPPWINU-UHFFFAOYSA-N
XLogP2.51
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
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3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
CID 97471707
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603
3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
CID 81115806
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 60976545
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile (CID 97466813) is 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile is C=CCn1c2c(ccc1=O)CCN(Cc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile?
The InChIKey is INHFXEOWPPWINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-2-10-23-19-9-12-22(11-8-18(19)6-7-20(23)24)15-17-5-3-4-16(13-17)14-21/h2-7,13H,1,8-12,15H2.
What are the key properties of 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile?
3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 97466813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).