(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C18H20N4O2 — CID 163292916

IUPAC(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1cccnn1
InChIInChI=1S/C18H20N4O2/c1-3-12(2)16-17(23)20-14-8-5-4-7-13(14)11-22(16)18(24)15-9-6-10-19-21-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,23)/t12-,16-/m0/s1
InChIKeyWDJVMSRTPGDROB-LRDDRELGSA-N
MW324.38 g/mol
LogP2.49
Rot. Bonds3

About (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163292916) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163292916
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1cccnn1
InChIInChI=1S/C18H20N4O2/c1-3-12(2)16-17(23)20-14-8-5-4-7-13(14)11-22(16)18(24)15-9-6-10-19-21-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,23)/t12-,16-/m0/s1
InChIKeyWDJVMSRTPGDROB-LRDDRELGSA-N
XLogP2.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-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

Related Compounds

3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(3S)-3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 172720124
3-[(2S)-butan-2-yl]-N'-hydroxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidamide
CID 175488749
5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 163292789
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
CID 163292531
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310
(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293332
(3S)-3-[(2S)-butan-2-yl]-4-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrole-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293096
3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163292916) is (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1cccnn1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WDJVMSRTPGDROB-LRDDRELGSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-12(2)16-17(23)20-14-8-5-4-7-13(14)11-22(16)18(24)15-9-6-10-19-21-15/h4-10,12,16H,3,11H2,1-2H3,(H,20,23)/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 324.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-4-(pyridazine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).