11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one

C27H21N3O2 — CID 132545093

IUPAC11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one
SMILESCOc1ccc(-c2c3c(nc4[nH]n(-c5ccccc5)c(=O)c24)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21N3O2/c1-32-20-14-11-18(12-15-20)23-22-16-13-17-7-5-6-10-21(17)25(22)28-26-24(23)27(31)30(29-26)19-8-3-2-4-9-19/h2-12,14-15H,13,16H2,1H3,(H,28,29)
InChIKeyMVXRAKGPHJURHI-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.16
Rot. Bonds3

About 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one

11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one (PubChem CID 132545093) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one
PubChem CID132545093
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one
SMILESCOc1ccc(-c2c3c(nc4[nH]n(-c5ccccc5)c(=O)c24)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H21N3O2/c1-32-20-14-11-18(12-15-20)23-22-16-13-17-7-5-6-10-21(17)25(22)28-26-24(23)27(31)30(29-26)19-8-3-2-4-9-19/h2-12,14-15H,13,16H2,1H3,(H,28,29)
InChIKeyMVXRAKGPHJURHI-UHFFFAOYSA-N
XLogP5.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one with MolForge

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Related Compounds

15-(4-chlorophenyl)-11-(4-methoxyphenyl)-13-methyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene
CID 102159421
12-methyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaene
CID 14448103
4-(4-methoxyphenyl)-2-phenyl-5,6-dihydrobenzo[h]thiochromen-1-ium
CID 24840522
N-(4-methoxyphenyl)-5-oxo-4-phenyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraene-9-carboxamide
CID 46932068
5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 751024
8,8-dimethyl-2-phenyl-3,6,7,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-one
CID 9350282
12-(4-methoxyphenyl)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
CID 10065351
4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 132545090
4-(2-methoxyphenyl)-5,6-dihydrobenzo[h]quinoline-2,3-diamine
CID 71191881
(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole
CID 7828699
4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 90154058
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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one?
The IUPAC name of 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one (CID 132545093) is 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one?
The canonical SMILES for 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one is COc1ccc(-c2c3c(nc4[nH]n(-c5ccccc5)c(=O)c24)-c2ccccc2CC3)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one?
The InChIKey is MVXRAKGPHJURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-32-20-14-11-18(12-15-20)23-22-16-13-17-7-5-6-10-21(17)25(22)28-26-24(23)27(31)30(29-26)19-8-3-2-4-9-19/h2-12,14-15H,13,16H2,1H3,(H,28,29).
What are the key properties of 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one?
11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one has a molecular weight of 419.48 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one is sourced from PubChem (CID 132545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).