(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C23H23ClN6O3 — CID 59756381

IUPAC(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)c(Cl)c2)c2ccccc2CN1C(=O)NCC(N)=O
InChIInChI=1S/C23H23ClN6O3/c1-15-13-29(22(32)16-7-8-20(18(24)11-16)30-10-4-9-27-30)19-6-3-2-5-17(19)14-28(15)23(33)26-12-21(25)31/h2-11,15H,12-14H2,1H3,(H2,25,31)(H,26,33)/t15-/m1/s1
InChIKeySYLLXKKZWBTTRW-OAHLLOKOSA-N
MW466.93 g/mol
LogP2.57
Rot. Bonds4

About (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756381) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID59756381
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)c(Cl)c2)c2ccccc2CN1C(=O)NCC(N)=O
InChIInChI=1S/C23H23ClN6O3/c1-15-13-29(22(32)16-7-8-20(18(24)11-16)30-10-4-9-27-30)19-6-3-2-5-17(19)14-28(15)23(33)26-12-21(25)31/h2-11,15H,12-14H2,1H3,(H2,25,31)(H,26,33)/t15-/m1/s1
InChIKeySYLLXKKZWBTTRW-OAHLLOKOSA-N
XLogP2.57
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide 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 (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756381) is (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C(=O)c2ccc(-n3cccn3)c(Cl)c2)c2ccccc2CN1C(=O)NCC(N)=O.
What is the InChIKey of (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is SYLLXKKZWBTTRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-15-13-29(22(32)16-7-8-20(18(24)11-16)30-10-4-9-27-30)19-6-3-2-5-17(19)14-28(15)23(33)26-12-21(25)31/h2-11,15H,12-14H2,1H3,(H2,25,31)(H,26,33)/t15-/m1/s1.
What are the key properties of (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-amino-2-oxoethyl)-1-(3-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).