(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

C19H28N2O3 — CID 59082338

IUPAC(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCCCCCCCN1Cc2cc(C(=O)O)ccc2N[C@@H](CC)C1=O
InChIInChI=1S/C19H28N2O3/c1-3-5-6-7-8-11-21-13-15-12-14(19(23)24)9-10-17(15)20-16(4-2)18(21)22/h9-10,12,16,20H,3-8,11,13H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyAXSGVMBIKDYRGV-INIZCTEOSA-N
MW332.44 g/mol
LogP3.89
Rot. Bonds8

About (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 59082338) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
PubChem CID59082338
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESCCCCCCCN1Cc2cc(C(=O)O)ccc2N[C@@H](CC)C1=O
InChIInChI=1S/C19H28N2O3/c1-3-5-6-7-8-11-21-13-15-12-14(19(23)24)9-10-17(15)20-16(4-2)18(21)22/h9-10,12,16,20H,3-8,11,13H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyAXSGVMBIKDYRGV-INIZCTEOSA-N
XLogP3.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (CID 59082338) is (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is CCCCCCCN1Cc2cc(C(=O)O)ccc2N[C@@H](CC)C1=O.
What is the InChIKey of (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is AXSGVMBIKDYRGV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-5-6-7-8-11-21-13-15-12-14(19(23)24)9-10-17(15)20-16(4-2)18(21)22/h9-10,12,16,20H,3-8,11,13H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 59082338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).