10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

C28H23N3O2 — CID 5203368

IUPAC10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESCCOc1ccc(C2C3=C(Nc4c2c(C)nn4-c2ccccc2)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H23N3O2/c1-3-33-20-15-13-18(14-16-20)24-23-17(2)30-31(19-9-5-4-6-10-19)28(23)29-26-21-11-7-8-12-22(21)27(32)25(24)26/h4-16,24,29H,3H2,1-2H3
InChIKeyCHYJIYMGIHNWJS-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.74
Rot. Bonds4

About 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one

10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (PubChem CID 5203368) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.

Molecular Properties

Compound Name10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
PubChem CID5203368
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
SMILESCCOc1ccc(C2C3=C(Nc4c2c(C)nn4-c2ccccc2)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H23N3O2/c1-3-33-20-15-13-18(14-16-20)24-23-17(2)30-31(19-9-5-4-6-10-19)28(23)29-26-21-11-7-8-12-22(21)27(32)25(24)26/h4-16,24,29H,3H2,1-2H3
InChIKeyCHYJIYMGIHNWJS-UHFFFAOYSA-N
XLogP5.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one with MolForge

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112
10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 3421127
10,12,14-triphenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 137182846
N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926730
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
CID 135646074
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
4-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The IUPAC name of 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one (CID 5203368) is 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one.
What is the SMILES notation for 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The canonical SMILES for 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is CCOc1ccc(C2C3=C(Nc4c2c(C)nn4-c2ccccc2)c2ccccc2C3=O)cc1.
What is the InChIKey of 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
The InChIKey is CHYJIYMGIHNWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-3-33-20-15-13-18(14-16-20)24-23-17(2)30-31(19-9-5-4-6-10-19)28(23)29-26-21-11-7-8-12-22(21)27(32)25(24)26/h4-16,24,29H,3H2,1-2H3.
What are the key properties of 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one?
10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one has a molecular weight of 433.51 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one is sourced from PubChem (CID 5203368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).