12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione

C26H22N2O2 — CID 102403375

IUPAC12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione
SMILESCCCC1c2ccccc2NC2=C(C(=O)c3ccccc3C2=O)N1c1ccccc1
InChIInChI=1S/C26H22N2O2/c1-2-10-22-20-15-8-9-16-21(20)27-23-24(28(22)17-11-4-3-5-12-17)26(30)19-14-7-6-13-18(19)25(23)29/h3-9,11-16,22,27H,2,10H2,1H3
InChIKeyGURPDFWKWREKQM-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.75
Rot. Bonds3

About 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione

12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione (PubChem CID 102403375) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione
PubChem CID102403375
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione
SMILESCCCC1c2ccccc2NC2=C(C(=O)c3ccccc3C2=O)N1c1ccccc1
InChIInChI=1S/C26H22N2O2/c1-2-10-22-20-15-8-9-16-21(20)27-23-24(28(22)17-11-4-3-5-12-17)26(30)19-14-7-6-13-18(19)25(23)29/h3-9,11-16,22,27H,2,10H2,1H3
InChIKeyGURPDFWKWREKQM-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-3-phenyl-4-propyl-1,4-dihydroquinazolin-2-one
CID 102384481
(2S)-2-butyl-3-phenyl-1,2-dihydroquinazolin-4-one
CID 125492546
ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one
CID 159427584
anthracene-9,10-dione;propane
CID 162068050
3-hexyl-1,3-dihydroindol-2-one
CID 106986515
(3R)-2-[(1R)-2-hydroxy-1-phenylethyl]-3-propyl-3H-isoindol-1-one
CID 11312471
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
methyl 2-(2-oxo-3-propyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10989080
ethyl 2-cyano-2-[4-(2-methoxy-2-oxoethyl)-3-phenyl-1,4-dihydroquinazolin-2-ylidene]acetate
CID 71167341
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
4-propyl-3,4-dihydro-1H-quinazoline-2-thione
CID 130014956
(3R,7aS)-2-phenyl-3-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 102040500

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione (CID 102403375) is 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione is CCCC1c2ccccc2NC2=C(C(=O)c3ccccc3C2=O)N1c1ccccc1.
What is the InChIKey of 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione?
The InChIKey is GURPDFWKWREKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-2-10-22-20-15-8-9-16-21(20)27-23-24(28(22)17-11-4-3-5-12-17)26(30)19-14-7-6-13-18(19)25(23)29/h3-9,11-16,22,27H,2,10H2,1H3.
What are the key properties of 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione?
12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione has a molecular weight of 394.47 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-13-propyl-5,13-dihydronaphtho[2,3-b][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 102403375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).