7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

C20H18N2O — CID 14925765

IUPAC7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESCCCCC1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1
InChIInChI=1S/C20H18N2O/c1-2-3-8-14-12-13-7-6-11-17-18(13)19(22-21-14)15-9-4-5-10-16(15)20(17)23/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyAKDRMVJVUGPNOP-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.17
Rot. Bonds3

About 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one

7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (PubChem CID 14925765) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.

Molecular Properties

Compound Name7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
PubChem CID14925765
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one
SMILESCCCCC1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1
InChIInChI=1S/C20H18N2O/c1-2-3-8-14-12-13-7-6-11-17-18(13)19(22-21-14)15-9-4-5-10-16(15)20(17)23/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyAKDRMVJVUGPNOP-UHFFFAOYSA-N
XLogP4.17
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
(2E)-2-[(3-methylphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
CID 2594879
10-Iminophenanthren-9-one
CID 283892
2-Hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 2803521
(10E)-10-(benzhydrylidenehydrazinylidene)phenanthren-9-one
CID 5834467
Acetone, DAIH derivative
CID 6507968
2-(Cinnamylidenehydrazineylidene)-2-phenylacetophenone
CID 9688448
1-Pentanone, 1-(7-butyl-9,10-dihydro-2-phenanthrenyl)-
CID 5260099
2-Diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 86118699

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The IUPAC name of 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one (CID 14925765) is 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one.
What is the SMILES notation for 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The canonical SMILES for 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is CCCCC1=NN=C2c3ccccc3C(=O)c3cccc(c32)C1.
What is the InChIKey of 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
The InChIKey is AKDRMVJVUGPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-2-3-8-14-12-13-7-6-11-17-18(13)19(22-21-14)15-9-4-5-10-16(15)20(17)23/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one?
7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one has a molecular weight of 302.38 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8,9-diazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),7,9,11,13,15-octaen-17-one is sourced from PubChem (CID 14925765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).