methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate

C20H28N4O4 — CID 163293279

IUPACmethyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C20H28N4O4/c1-4-14(2)17-18(25)21-16-8-6-5-7-15(16)13-24(17)19(26)22-9-11-23(12-10-22)20(27)28-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25)
InChIKeyCARGFTDQBDXGKV-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.36
Rot. Bonds2

About methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate

methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate (PubChem CID 163293279) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate
PubChem CID163293279
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Namemethyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate
SMILESCCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C20H28N4O4/c1-4-14(2)17-18(25)21-16-8-6-5-7-15(16)13-24(17)19(26)22-9-11-23(12-10-22)20(27)28-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25)
InChIKeyCARGFTDQBDXGKV-UHFFFAOYSA-N
XLogP2.36
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

(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-(4-methylsulfonylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293085
(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
3-butan-2-yl-4-(3-hydroxypyrrolidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292967
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
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-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate (CID 163293279) is methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is CARGFTDQBDXGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-4-14(2)17-18(25)21-16-8-6-5-7-15(16)13-24(17)19(26)22-9-11-23(12-10-22)20(27)28-3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,25).
What are the key properties of methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate?
methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 163293279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).