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

C17H21F2N3O2 — CID 163293022

IUPAC(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H21F2N3O2/c1-3-11(2)14-15(23)20-13-7-5-4-6-12(13)8-22(14)16(24)21-9-17(18,19)10-21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,23)/t11-,14-/m0/s1
InChIKeyQAJVKDBWUHDECG-FZMZJTMJSA-N
MW337.37 g/mol
LogP2.93
Rot. Bonds2

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

(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163293022) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163293022
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H21F2N3O2/c1-3-11(2)14-15(23)20-13-7-5-4-6-12(13)8-22(14)16(24)21-9-17(18,19)10-21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,23)/t11-,14-/m0/s1
InChIKeyQAJVKDBWUHDECG-FZMZJTMJSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237
(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]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292967
methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate
CID 163293279
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylsulfonylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293085
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
N-[1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 163292535
1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)azetidine-2-carboxamide
CID 163293051
(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]-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293317
(3S)-3-[(2S)-butan-2-yl]-7-fluoro-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293054

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163293022) is (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QAJVKDBWUHDECG-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-3-11(2)14-15(23)20-13-7-5-4-6-12(13)8-22(14)16(24)21-9-17(18,19)10-21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,23)/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 337.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).