3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C20H20N4O3 — CID 136676786

IUPAC3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3N[C@H](c3cn(C)nc3C)C2)c(=O)o1
InChIInChI=1S/C20H20N4O3/c1-11-8-18(25)19(20(26)27-11)17-9-16(13-10-24(3)23-12(13)2)21-14-6-4-5-7-15(14)22-17/h4-8,10,16,21,25H,9H2,1-3H3/t16-/m0/s1
InChIKeyFESVIKOOWFTNQF-INIZCTEOSA-N
MW364.41 g/mol
LogP3.37
Rot. Bonds2

About 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136676786) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136676786
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3N[C@H](c3cn(C)nc3C)C2)c(=O)o1
InChIInChI=1S/C20H20N4O3/c1-11-8-18(25)19(20(26)27-11)17-9-16(13-10-24(3)23-12(13)2)21-14-6-4-5-7-15(14)22-17/h4-8,10,16,21,25H,9H2,1-3H3/t16-/m0/s1
InChIKeyFESVIKOOWFTNQF-INIZCTEOSA-N
XLogP3.37
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one 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 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 136676786) is 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3N[C@H](c3cn(C)nc3C)C2)c(=O)o1.
What is the InChIKey of 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is FESVIKOOWFTNQF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-11-8-18(25)19(20(26)27-11)17-9-16(13-10-24(3)23-12(13)2)21-14-6-4-5-7-15(14)22-17/h4-8,10,16,21,25H,9H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 364.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(1,3-dimethylpyrazol-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136676786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).