3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one

C16H12N4O — CID 19778619

IUPAC3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one
SMILESO=c1[nH]nc2n1-c1ccccc1N1CCc3cccc-2c31
InChIInChI=1S/C16H12N4O/c21-16-18-17-15-11-5-3-4-10-8-9-19(14(10)11)12-6-1-2-7-13(12)20(15)16/h1-7H,8-9H2,(H,18,21)
InChIKeyJYSPGVAWILCAAG-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.24
Rot. Bonds

About 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one

3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one (PubChem CID 19778619) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one.

Molecular Properties

Compound Name3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one
PubChem CID19778619
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one
SMILESO=c1[nH]nc2n1-c1ccccc1N1CCc3cccc-2c31
InChIInChI=1S/C16H12N4O/c21-16-18-17-15-11-5-3-4-10-8-9-19(14(10)11)12-6-1-2-7-13(12)20(15)16/h1-7H,8-9H2,(H,18,21)
InChIKeyJYSPGVAWILCAAG-UHFFFAOYSA-N
XLogP2.24
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-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

9-bromo-5-methyl-3,6,13-triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,4,7(12),8,10,16(20),17-octaene
CID 15132575
1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione
CID 11195004
9-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 15704066
but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
CID 67731842
9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene
CID 12519147
(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 10084879
2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one
CID 162411667
3-(2,3-dihydroindol-1-yl)-8-methyl-1H-quinolin-2-one
CID 14627403
2-isoquinolin-4-yl-3,4-dihydroisoquinolin-1-one
CID 172784232
3-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-ol
CID 12685800
2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83084191
4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
CID 139619624

Frequently Asked Questions

What is the IUPAC name of 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one?
The IUPAC name of 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one (CID 19778619) is 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one.
What is the SMILES notation for 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one?
The canonical SMILES for 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one is O=c1[nH]nc2n1-c1ccccc1N1CCc3cccc-2c31.
What is the InChIKey of 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one?
The InChIKey is JYSPGVAWILCAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c21-16-18-17-15-11-5-3-4-10-8-9-19(14(10)11)12-6-1-2-7-13(12)20(15)16/h1-7H,8-9H2,(H,18,21).
What are the key properties of 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one?
3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one has a molecular weight of 276.30 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one is sourced from PubChem (CID 19778619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).