(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one

C19H9Cl2F3N4O — CID 2098054

IUPAC(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESO=C1C2=C(Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C19H9Cl2F3N4O/c20-8-5-6-11(12(21)7-8)15-13-14(9-3-1-2-4-10(9)16(13)29)25-18-26-17(19(22,23)24)27-28(15)18/h1-7,15H,(H,25,26,27)/t15-/m1/s1
InChIKeyRZYOLVDVNATONR-OAHLLOKOSA-N
MW437.21 g/mol
LogP5.23
Rot. Bonds1

About (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one

(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (PubChem CID 2098054) has the molecular formula C19H9Cl2F3N4O and a molecular weight of 437.21 g/mol. Its IUPAC name is (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.

Molecular Properties

Compound Name(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
PubChem CID2098054
Molecular FormulaC19H9Cl2F3N4O
Molecular Weight437.21 g/mol
Exact Mass436.01
IUPAC Name(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESO=C1C2=C(Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C19H9Cl2F3N4O/c20-8-5-6-11(12(21)7-8)15-13-14(9-3-1-2-4-10(9)16(13)29)25-18-26-17(19(22,23)24)27-28(15)18/h1-7,15H,(H,25,26,27)/t15-/m1/s1
InChIKeyRZYOLVDVNATONR-OAHLLOKOSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.21
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one with MolForge

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Related Compounds

(6R,9R)-9-(2,4-dichlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904578
(6R,9S)-9-(2-chlorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937575
6-amino-2-(2,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524268
(6R,9R)-9-(2,4-dichlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904494
2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3450578
7-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572649
2-(2,4-dichlorophenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione
CID 78223299
9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843265
(6R,9R)-6-methyl-9-(2-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934276
(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690508
(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136904942
9-(2,4-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796088

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The IUPAC name of (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (CID 2098054) is (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.
What is the SMILES notation for (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The canonical SMILES for (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is O=C1C2=C(Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The InChIKey is RZYOLVDVNATONR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H9Cl2F3N4O/c20-8-5-6-11(12(21)7-8)15-13-14(9-3-1-2-4-10(9)16(13)29)25-18-26-17(19(22,23)24)27-28(15)18/h1-7,15H,(H,25,26,27)/t15-/m1/s1.
What are the key properties of (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
(10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one has a molecular weight of 437.21 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(2,4-dichlorophenyl)-13-(trifluoromethyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is sourced from PubChem (CID 2098054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).