13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene

C20H22N2O — CID 167073852

IUPAC13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene
SMILESCC1NCC2CC=c3c4c(oc3=C21)NC(C1=CC=CCC1)C=C4
InChIInChI=1S/C20H22N2O/c1-12-18-14(11-21-12)7-8-15-16-9-10-17(13-5-3-2-4-6-13)22-20(16)23-19(15)18/h2-3,5,8-10,12,14,17,21-22H,4,6-7,11H2,1H3
InChIKeyQKIZWIVJAYGROA-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.31
Rot. Bonds1

About 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene

13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene (PubChem CID 167073852) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene.

Molecular Properties

Compound Name13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene
PubChem CID167073852
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene
SMILESCC1NCC2CC=c3c4c(oc3=C21)NC(C1=CC=CCC1)C=C4
InChIInChI=1S/C20H22N2O/c1-12-18-14(11-21-12)7-8-15-16-9-10-17(13-5-3-2-4-6-13)22-20(16)23-19(15)18/h2-3,5,8-10,12,14,17,21-22H,4,6-7,11H2,1H3
InChIKeyQKIZWIVJAYGROA-UHFFFAOYSA-N
XLogP2.31
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene 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-cyclohexa-1,3-dien-1-yl-1-methylcyclohexan-1-amine
CID 139470360
4-cyclohexa-1,3-dien-1-yl-2,2-dimethyloxetane
CID 178055178
4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 89153783
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran
CID 155065387
4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexylcyclohexyl)cyclohexen-1-amine
CID 134316428
1-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-5-N-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1-N-(1,2,3,4,5,6,8,9,10,11-decahydronaphtho[2,1-b][1]benzofuran-9-yl)-7,7-dimethyl-5-N-(3,4,8,9-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)-4,5,6,6a,8,9,9a,9b-octahydrophenalene-1,5-diamine
CID 154947623
2,3,4,4a,5,6,6a,7-octahydrophenanthridine
CID 91176715
3-cyclohexa-1,3-dien-1-yl-6-methyl-2-phenyl-1,2,6,7-tetrahydrobenzimidazole
CID 70875590
5-cyclohexa-1,3-dien-1-yl-2-(4-ethoxycyclohexa-1,3-dien-1-yl)-1,3-dioxane
CID 123547317
1-(5-methylcyclohexen-1-yl)oxycyclohexa-1,3-diene
CID 143703223
1,6-dimethylcyclodeca-1,3,7-triene
CID 91114782

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene?
The IUPAC name of 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene (CID 167073852) is 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene.
What is the SMILES notation for 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene?
The canonical SMILES for 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene is CC1NCC2CC=c3c4c(oc3=C21)NC(C1=CC=CCC1)C=C4.
What is the InChIKey of 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene?
The InChIKey is QKIZWIVJAYGROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-12-18-14(11-21-12)7-8-15-16-9-10-17(13-5-3-2-4-6-13)22-20(16)23-19(15)18/h2-3,5,8-10,12,14,17,21-22H,4,6-7,11H2,1H3.
What are the key properties of 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene?
13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene has a molecular weight of 306.41 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene is sourced from PubChem (CID 167073852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).