3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide

C15H21N3O2 — CID 163292576

IUPAC3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide
SMILESCC[C@H](C)C1NC(C(=O)NC)c2ccccc2NC1=O
InChIInChI=1S/C15H21N3O2/c1-4-9(2)12-15(20)17-11-8-6-5-7-10(11)13(18-12)14(19)16-3/h5-9,12-13,18H,4H2,1-3H3,(H,16,19)(H,17,20)/t9-,12?,13?/m0/s1
InChIKeyOZPIAFNLGXGUNP-ALXWSUNGSA-N
MW275.35 g/mol
LogP1.43
Rot. Bonds3

About 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide

3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide (PubChem CID 163292576) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide
PubChem CID163292576
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide
SMILESCC[C@H](C)C1NC(C(=O)NC)c2ccccc2NC1=O
InChIInChI=1S/C15H21N3O2/c1-4-9(2)12-15(20)17-11-8-6-5-7-10(11)13(18-12)14(19)16-3/h5-9,12-13,18H,4H2,1-3H3,(H,16,19)(H,17,20)/t9-,12?,13?/m0/s1
InChIKeyOZPIAFNLGXGUNP-ALXWSUNGSA-N
XLogP1.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide?
The IUPAC name of 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide (CID 163292576) is 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide?
The canonical SMILES for 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide is CC[C@H](C)C1NC(C(=O)NC)c2ccccc2NC1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide?
The InChIKey is OZPIAFNLGXGUNP-ALXWSUNGSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-9(2)12-15(20)17-11-8-6-5-7-10(11)13(18-12)14(19)16-3/h5-9,12-13,18H,4H2,1-3H3,(H,16,19)(H,17,20)/t9-,12?,13?/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide?
3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepine-5-carboxamide is sourced from PubChem (CID 163292576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).