4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C18H20N2O2 — CID 139192812

IUPAC4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCc1ccc(N2CCNc3ccc(C)cc3C2=O)c(CO)c1
InChIInChI=1S/C18H20N2O2/c1-12-4-6-17(14(9-12)11-21)20-8-7-19-16-5-3-13(2)10-15(16)18(20)22/h3-6,9-10,19,21H,7-8,11H2,1-2H3
InChIKeyFVKIHOHKYGCGBF-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.87
Rot. Bonds2

About 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one

4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 139192812) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID139192812
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCc1ccc(N2CCNc3ccc(C)cc3C2=O)c(CO)c1
InChIInChI=1S/C18H20N2O2/c1-12-4-6-17(14(9-12)11-21)20-8-7-19-16-5-3-13(2)10-15(16)18(20)22/h3-6,9-10,19,21H,7-8,11H2,1-2H3
InChIKeyFVKIHOHKYGCGBF-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 139192812) is 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one is Cc1ccc(N2CCNc3ccc(C)cc3C2=O)c(CO)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is FVKIHOHKYGCGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-4-6-17(14(9-12)11-21)20-8-7-19-16-5-3-13(2)10-15(16)18(20)22/h3-6,9-10,19,21H,7-8,11H2,1-2H3.
What are the key properties of 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 296.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-4-methylphenyl]-7-methyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 139192812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).