1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine

C20H21N3O2 — CID 21416074

IUPAC1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2CC1CCC1
InChIInChI=1S/C20H21N3O2/c24-23(25)17-9-10-19-18(13-17)20(16-7-2-1-3-8-16)21-11-12-22(19)14-15-5-4-6-15/h1-3,7-10,13,15H,4-6,11-12,14H2
InChIKeyOQQDEOOSCUBBKL-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.05
Rot. Bonds4

About 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine

1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 21416074) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID21416074
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2CC1CCC1
InChIInChI=1S/C20H21N3O2/c24-23(25)17-9-10-19-18(13-17)20(16-7-2-1-3-8-16)21-11-12-22(19)14-15-5-4-6-15/h1-3,7-10,13,15H,4-6,11-12,14H2
InChIKeyOQQDEOOSCUBBKL-UHFFFAOYSA-N
XLogP4.05
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
CID 13189093
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045840
Nitrazepam sodium
CID 176507617

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine (CID 21416074) is 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is OQQDEOOSCUBBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-23(25)17-9-10-19-18(13-17)20(16-7-2-1-3-8-16)21-11-12-22(19)14-15-5-4-6-15/h1-3,7-10,13,15H,4-6,11-12,14H2.
What are the key properties of 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 335.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 21416074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).