3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione

C20H21N5O2 — CID 10808702

IUPAC3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N=[N+]=[N-])C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N5O2/c1-14(2)12-13-24-16-10-6-7-11-17(16)25(15-8-4-3-5-9-15)20(27)18(19(24)26)22-23-21/h3-11,14,18H,12-13H2,1-2H3
InChIKeyAZPSULNOAOXZQI-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.42
Rot. Bonds5

About 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione

3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 10808702) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID10808702
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N=[N+]=[N-])C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N5O2/c1-14(2)12-13-24-16-10-6-7-11-17(16)25(15-8-4-3-5-9-15)20(27)18(19(24)26)22-23-21/h3-11,14,18H,12-13H2,1-2H3
InChIKeyAZPSULNOAOXZQI-UHFFFAOYSA-N
XLogP4.42
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10640683
3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione
CID 21472087
(3S)-3-amino-5-(2-fluorophenyl)-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
CID 10689552
3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10615907
3-(methylamino)-1-(3-methylbutyl)-3H-indol-2-one
CID 114993591
(6E)-6-(aminomethylidene)-5-imino-3-methyl-4-(3-methylbutyl)-1-phenylpiperazin-2-one
CID 136608848
1-(3-methylbutyl)-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909583
(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
CID 18992998
2-(3-amino-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 10114275
(3R)-3-methyl-1-phenyl-3H-indol-2-one
CID 6951281
1-(3-methylbutyl)benzo[cd]indol-2-one
CID 18758112
2-[2,4-dioxo-5-phenyl-3-(propan-2-ylcarbamoylamino)-1,5-benzodiazepin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 10506322

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 10808702) is 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione is CC(C)CCN1C(=O)C(N=[N+]=[N-])C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is AZPSULNOAOXZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14(2)12-13-24-16-10-6-7-11-17(16)25(15-8-4-3-5-9-15)20(27)18(19(24)26)22-23-21/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 363.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10808702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).