3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C18H25N3O3 — CID 163292967

IUPAC3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCC(O)C1
InChIInChI=1S/C18H25N3O3/c1-3-12(2)16-17(23)19-15-7-5-4-6-13(15)10-21(16)18(24)20-9-8-14(22)11-20/h4-7,12,14,16,22H,3,8-11H2,1-2H3,(H,19,23)
InChIKeyXRLDDNCIGSZMAL-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.04
Rot. Bonds2

About 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 163292967) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID163292967
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCC(O)C1
InChIInChI=1S/C18H25N3O3/c1-3-12(2)16-17(23)19-15-7-5-4-6-13(15)10-21(16)18(24)20-9-8-14(22)11-20/h4-7,12,14,16,22H,3,8-11H2,1-2H3,(H,19,23)
InChIKeyXRLDDNCIGSZMAL-UHFFFAOYSA-N
XLogP2.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 163292535
(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
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
3-butan-2-yl-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293237
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
(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
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
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 163292967) is 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCC(O)C1.
What is the InChIKey of 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XRLDDNCIGSZMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-12(2)16-17(23)19-15-7-5-4-6-13(15)10-21(16)18(24)20-9-8-14(22)11-20/h4-7,12,14,16,22H,3,8-11H2,1-2H3,(H,19,23).
What are the key properties of 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 331.42 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163292967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).