5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione

C29H17N5O4 — CID 102366087

IUPAC5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
SMILESCc1nc2nc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C29H17N5O4/c1-16-21-22(19-14-8-9-15-20(19)38-28(21)37)23-25(30-16)31-29-33(27(23)36)26(24(35)17-10-4-2-5-11-17)32-34(29)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyFMSACUGDKRQNQS-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.23
Rot. Bonds3

About 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione

5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione (PubChem CID 102366087) has the molecular formula C29H17N5O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione.

Molecular Properties

Compound Name5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
PubChem CID102366087
Molecular FormulaC29H17N5O4
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC Name5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
SMILESCc1nc2nc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C29H17N5O4/c1-16-21-22(19-14-8-9-15-20(19)38-28(21)37)23-25(30-16)31-29-33(27(23)36)26(24(35)17-10-4-2-5-11-17)32-34(29)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyFMSACUGDKRQNQS-UHFFFAOYSA-N
XLogP4.23
TPSA112.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione with MolForge

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Related Compounds

12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
CID 102366085
3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11661659
11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 139220066
9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
CID 134838440
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 1234430
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
CID 176516568
1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 2816212
1-(4-methoxyphenyl)-3-methylchromeno[4,3-b]pyrrol-4-one
CID 164681987
1-(1,3-benzothiazol-2-yl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 46702722
ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate
CID 176513715

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione?
The IUPAC name of 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione (CID 102366087) is 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione.
What is the SMILES notation for 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione?
The canonical SMILES for 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione is Cc1nc2nc3n(-c4ccccc4)nc(C(=O)c4ccccc4)n3c(=O)c2c2c1c(=O)oc1ccccc12.
What is the InChIKey of 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione?
The InChIKey is FMSACUGDKRQNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5O4/c1-16-21-22(19-14-8-9-15-20(19)38-28(21)37)23-25(30-16)31-29-33(27(23)36)26(24(35)17-10-4-2-5-11-17)32-34(29)18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione?
5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione has a molecular weight of 499.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione is sourced from PubChem (CID 102366087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).