2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde

C17H14N2O — CID 175050447

IUPAC2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
SMILESO=CC(C1=CN=Cc2ccccc2N1)c1ccccc1
InChIInChI=1S/C17H14N2O/c20-12-15(13-6-2-1-3-7-13)17-11-18-10-14-8-4-5-9-16(14)19-17/h1-12,15,19H
InChIKeySASFLUOFLIOMQY-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.36
Rot. Bonds3

About 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde

2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde (PubChem CID 175050447) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
PubChem CID175050447
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
SMILESO=CC(C1=CN=Cc2ccccc2N1)c1ccccc1
InChIInChI=1S/C17H14N2O/c20-12-15(13-6-2-1-3-7-13)17-11-18-10-14-8-4-5-9-16(14)19-17/h1-12,15,19H
InChIKeySASFLUOFLIOMQY-UHFFFAOYSA-N
XLogP3.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde?
The IUPAC name of 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde (CID 175050447) is 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde.
What is the SMILES notation for 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde?
The canonical SMILES for 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde is O=CC(C1=CN=Cc2ccccc2N1)c1ccccc1.
What is the InChIKey of 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde?
The InChIKey is SASFLUOFLIOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-12-15(13-6-2-1-3-7-13)17-11-18-10-14-8-4-5-9-16(14)19-17/h1-12,15,19H.
What are the key properties of 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde?
2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde is sourced from PubChem (CID 175050447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).