(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C17H21ClN4O — CID 121278139

IUPAC(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(Cl)cc(-c3cnn(C(C)(C)C)c3)c2N1
InChIInChI=1S/C17H21ClN4O/c1-10-5-15(23)21-14-7-12(18)6-13(16(14)20-10)11-8-19-22(9-11)17(2,3)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t10-/m1/s1
InChIKeyBORLDGJYNFXCGM-SNVBAGLBSA-N
MW332.84 g/mol
LogP4.10
Rot. Bonds1

About (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278139) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278139
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cc(Cl)cc(-c3cnn(C(C)(C)C)c3)c2N1
InChIInChI=1S/C17H21ClN4O/c1-10-5-15(23)21-14-7-12(18)6-13(16(14)20-10)11-8-19-22(9-11)17(2,3)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t10-/m1/s1
InChIKeyBORLDGJYNFXCGM-SNVBAGLBSA-N
XLogP4.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-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 (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278139) is (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cc(Cl)cc(-c3cnn(C(C)(C)C)c3)c2N1.
What is the InChIKey of (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is BORLDGJYNFXCGM-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-10-5-15(23)21-14-7-12(18)6-13(16(14)20-10)11-8-19-22(9-11)17(2,3)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t10-/m1/s1.
What are the key properties of (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 332.84 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1-tert-butylpyrazol-4-yl)-8-chloro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).