4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

C17H18N2O — CID 58984721

IUPAC4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccccc2CN1CCc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-12-18-16-9-5-4-8-15(16)13-19(17)11-10-14-6-2-1-3-7-14/h1-9,18H,10-13H2
InChIKeyOBBBZWGRMSAKQZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.68
Rot. Bonds3

About 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one

4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (PubChem CID 58984721) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
PubChem CID58984721
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccccc2CN1CCc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-12-18-16-9-5-4-8-15(16)13-19(17)11-10-14-6-2-1-3-7-14/h1-9,18H,10-13H2
InChIKeyOBBBZWGRMSAKQZ-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The IUPAC name of 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one (CID 58984721) is 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one.
What is the SMILES notation for 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The canonical SMILES for 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is O=C1CNc2ccccc2CN1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
The InChIKey is OBBBZWGRMSAKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17-12-18-16-9-5-4-8-15(16)13-19(17)11-10-14-6-2-1-3-7-14/h1-9,18H,10-13H2.
What are the key properties of 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one?
4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one has a molecular weight of 266.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-3-one is sourced from PubChem (CID 58984721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).