(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride

C23H30Cl2N4O — CID 25137049

IUPAC(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride
SMILESCC(C)C[C@@H]1N=C(c2ccccc2)c2cccc(N3CCNCC3)c2NC1=O.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-16(2)15-19-23(28)26-22-18(21(25-19)17-7-4-3-5-8-17)9-6-10-20(22)27-13-11-24-12-14-27;;/h3-10,16,19,24H,11-15H2,1-2H3,(H,26,28);2*1H/t19-;;/m0../s1
InChIKeyXUPWOWAYASDFLM-TXEPZDRESA-N
MW449.43 g/mol
LogP4.14
Rot. Bonds4

About (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride

(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride (PubChem CID 25137049) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride
PubChem CID25137049
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride
SMILESCC(C)C[C@@H]1N=C(c2ccccc2)c2cccc(N3CCNCC3)c2NC1=O.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-16(2)15-19-23(28)26-22-18(21(25-19)17-7-4-3-5-8-17)9-6-10-20(22)27-13-11-24-12-14-27;;/h3-10,16,19,24H,11-15H2,1-2H3,(H,26,28);2*1H/t19-;;/m0../s1
InChIKeyXUPWOWAYASDFLM-TXEPZDRESA-N
XLogP4.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride 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-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride?
The IUPAC name of (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride (CID 25137049) is (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride is CC(C)C[C@@H]1N=C(c2ccccc2)c2cccc(N3CCNCC3)c2NC1=O.Cl.Cl.
What is the InChIKey of (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride?
The InChIKey is XUPWOWAYASDFLM-TXEPZDRESA-N. The full InChI is InChI=1S/C23H28N4O.2ClH/c1-16(2)15-19-23(28)26-22-18(21(25-19)17-7-4-3-5-8-17)9-6-10-20(22)27-13-11-24-12-14-27;;/h3-10,16,19,24H,11-15H2,1-2H3,(H,26,28);2*1H/t19-;;/m0../s1.
What are the key properties of (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride?
(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride has a molecular weight of 449.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride is sourced from PubChem (CID 25137049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).