(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione

C14H18N2O2 — CID 71307997

IUPAC(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C[C@]1(C)NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C14H18N2O2/c1-9(2)8-14(3)13(18)15-11-7-5-4-6-10(11)12(17)16-14/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)/t14-/m0/s1
InChIKeyIPCIKKRGESFUTG-AWEZNQCLSA-N
MW246.31 g/mol
LogP2.17
Rot. Bonds2

About (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 71307997) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID71307997
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC(C)C[C@]1(C)NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C14H18N2O2/c1-9(2)8-14(3)13(18)15-11-7-5-4-6-10(11)12(17)16-14/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)/t14-/m0/s1
InChIKeyIPCIKKRGESFUTG-AWEZNQCLSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 71307997) is (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione is CC(C)C[C@]1(C)NC(=O)c2ccccc2NC1=O.
What is the InChIKey of (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is IPCIKKRGESFUTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)8-14(3)13(18)15-11-7-5-4-6-10(11)12(17)16-14/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71307997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).