9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one

C20H16N2O — CID 122404134

IUPAC9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one
SMILESC=C1CN2C(=O)c3ccccc3C2c2c1n(C)c1ccccc21
InChIInChI=1S/C20H16N2O/c1-12-11-22-19(13-7-3-4-8-14(13)20(22)23)17-15-9-5-6-10-16(15)21(2)18(12)17/h3-10,19H,1,11H2,2H3
InChIKeyCERCLUUAQTYFBP-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.75
Rot. Bonds

About 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one

9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one (PubChem CID 122404134) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one
PubChem CID122404134
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one
SMILESC=C1CN2C(=O)c3ccccc3C2c2c1n(C)c1ccccc21
InChIInChI=1S/C20H16N2O/c1-12-11-22-19(13-7-3-4-8-14(13)20(22)23)17-15-9-5-6-10-16(15)21(2)18(12)17/h3-10,19H,1,11H2,2H3
InChIKeyCERCLUUAQTYFBP-UHFFFAOYSA-N
XLogP3.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one?
The IUPAC name of 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one (CID 122404134) is 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one is C=C1CN2C(=O)c3ccccc3C2c2c1n(C)c1ccccc21.
What is the InChIKey of 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one?
The InChIKey is CERCLUUAQTYFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c1-12-11-22-19(13-7-3-4-8-14(13)20(22)23)17-15-9-5-6-10-16(15)21(2)18(12)17/h3-10,19H,1,11H2,2H3.
What are the key properties of 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one?
9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one has a molecular weight of 300.36 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-11-methylidene-9,13-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 122404134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).