11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C39H27Cl2F3N6O6 — CID 4154728

IUPAC11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1C2CC3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)C(C3=COc4ccc(O)cc4C3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C39H27Cl2F3N6O6/c40-24-8-6-22(7-9-24)38-28(34(52)49(35(38)53)46-33-29(41)16-23(18-45-33)39(42,43)44)17-30-27(32(38)21-14-20-15-26(51)10-11-31(20)56-19-21)12-13-47-36(54)48(37(55)50(30)47)25-4-2-1-3-5-25/h1-12,15-16,18-19,28,30,32,51H,13-14,17H2,(H,45,46)
InChIKeyGTMIVDOQOTVJDV-UHFFFAOYSA-N
MW803.58 g/mol
LogP6.20
Rot. Bonds5

About 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4154728) has the molecular formula C39H27Cl2F3N6O6 and a molecular weight of 803.58 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID4154728
Molecular FormulaC39H27Cl2F3N6O6
Molecular Weight803.58 g/mol
Exact Mass802.13
IUPAC Name11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1C2CC3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)C(C3=COc4ccc(O)cc4C3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C39H27Cl2F3N6O6/c40-24-8-6-22(7-9-24)38-28(34(52)49(35(38)53)46-33-29(41)16-23(18-45-33)39(42,43)44)17-30-27(32(38)21-14-20-15-26(51)10-11-31(20)56-19-21)12-13-47-36(54)48(37(55)50(30)47)25-4-2-1-3-5-25/h1-12,15-16,18-19,28,30,32,51H,13-14,17H2,(H,45,46)
InChIKeyGTMIVDOQOTVJDV-UHFFFAOYSA-N
XLogP6.20
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639948
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4610403
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(6-hydroxy-4H-chromen-3-yl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651112
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639905
(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640818
10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4622991
6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5176650
(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641544
(1S,10R)-10-(6-hydroxy-4H-chromen-3-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639384
(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-ethenylphenyl)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649443
11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(4-hydroxy-2,6-dimethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4130540
6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4061386

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4154728) is 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1C2CC3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)C(C3=COc4ccc(O)cc4C3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is GTMIVDOQOTVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27Cl2F3N6O6/c40-24-8-6-22(7-9-24)38-28(34(52)49(35(38)53)46-33-29(41)16-23(18-45-33)39(42,43)44)17-30-27(32(38)21-14-20-15-26(51)10-11-31(20)56-19-21)12-13-47-36(54)48(37(55)50(30)47)25-4-2-1-3-5-25/h1-12,15-16,18-19,28,30,32,51H,13-14,17H2,(H,45,46).
What are the key properties of 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 803.58 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4154728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).