3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

C17H12N4O — CID 13435123

IUPAC3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1NCc1c-2[nH]c2ccccc12
InChIInChI=1S/C17H12N4O/c22-17-11-6-2-4-8-14(11)20-16-15-12(9-18-21(16)17)10-5-1-3-7-13(10)19-15/h1-8,18-19H,9H2
InChIKeyPGPOGKGSROOHDQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.60
Rot. Bonds

About 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (PubChem CID 13435123) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.

Molecular Properties

Compound Name3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
PubChem CID13435123
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1NCc1c-2[nH]c2ccccc12
InChIInChI=1S/C17H12N4O/c22-17-11-6-2-4-8-14(11)20-16-15-12(9-18-21(16)17)10-5-1-3-7-13(10)19-15/h1-8,18-19H,9H2
InChIKeyPGPOGKGSROOHDQ-UHFFFAOYSA-N
XLogP2.60
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one with MolForge

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Related Compounds

6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione
CID 10645463
(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 162817796
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 2880245
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 135471595
8,9-dihydro-7H-pyrido[2,1-b]quinazoline-6,11-dione
CID 11275922
2,4-dihydro-1H-pyrrolo[3,4-b]quinoline-3,9-dione
CID 100919920
8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
CID 10687652
12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one
CID 135703738
(1S)-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,20(28),22,24,26-undecaene-10,18-dione
CID 155931502

Frequently Asked Questions

What is the IUPAC name of 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The IUPAC name of 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (CID 13435123) is 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.
What is the SMILES notation for 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The canonical SMILES for 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is O=c1c2ccccc2nc2n1NCc1c-2[nH]c2ccccc12.
What is the InChIKey of 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The InChIKey is PGPOGKGSROOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c22-17-11-6-2-4-8-14(11)20-16-15-12(9-18-21(16)17)10-5-1-3-7-13(10)19-15/h1-8,18-19H,9H2.
What are the key properties of 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one has a molecular weight of 288.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is sourced from PubChem (CID 13435123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).