8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile

C94H81Cl3F2N16O5S — CID 167562361

IUPAC8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile
SMILESCCN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.CN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1C.O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C21H21N3O.C19H15ClFN3O.C19H15FN4OS.C18H16ClN3O.C17H14ClN3O/c1-13-5-6-15(12-14(13)2)18-19-17(4-3-9-22-19)24-11-10-23(16-7-8-16)21(25)20(18)24;20-13-6-3-11(10-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24;1-10-6-11(8-21)14(20)7-13(10)15-16-19(26-9-22-16)24-5-4-23(12-2-3-12)18(25)17(15)24;1-2-21-10-11-22-14-4-3-9-20-16(14)15(17(22)18(21)23)12-5-7-13(19)8-6-12;1-20-9-10-21-13-3-2-8-19-15(13)14(16(21)17(20)22)11-4-6-12(18)7-5-11/h3-6,9,12,16H,7-8,10-11H2,1-2H3;1-3,6-7,10,12H,4-5,8-9H2;6-7,9,12H,2-5H2,1H3;3-9H,2,10-11H2,1H3;2-8H,9-10H2,1H3
InChIKeyDVFZMCUGXBDPMM-UHFFFAOYSA-N
MW1691.21 g/mol
LogP19.03
Rot. Bonds9

About 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile

8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile (PubChem CID 167562361) has the molecular formula C94H81Cl3F2N16O5S and a molecular weight of 1691.21 g/mol. Its IUPAC name is 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile
PubChem CID167562361
Molecular FormulaC94H81Cl3F2N16O5S
Molecular Weight1691.21 g/mol
Exact Mass1688.53
IUPAC Name8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile
SMILESCCN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.CN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1C.O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C21H21N3O.C19H15ClFN3O.C19H15FN4OS.C18H16ClN3O.C17H14ClN3O/c1-13-5-6-15(12-14(13)2)18-19-17(4-3-9-22-19)24-11-10-23(16-7-8-16)21(25)20(18)24;20-13-6-3-11(10-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24;1-10-6-11(8-21)14(20)7-13(10)15-16-19(26-9-22-16)24-5-4-23(12-2-3-12)18(25)17(15)24;1-2-21-10-11-22-14-4-3-9-20-16(14)15(17(22)18(21)23)12-5-7-13(19)8-6-12;1-20-9-10-21-13-3-2-8-19-15(13)14(16(21)17(20)22)11-4-6-12(18)7-5-11/h3-6,9,12,16H,7-8,10-11H2,1-2H3;1-3,6-7,10,12H,4-5,8-9H2;6-7,9,12H,2-5H2,1H3;3-9H,2,10-11H2,1H3;2-8H,9-10H2,1H3
InChIKeyDVFZMCUGXBDPMM-UHFFFAOYSA-N
XLogP19.03
TPSA214.44 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.21
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile?
The IUPAC name of 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile (CID 167562361) is 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile?
The canonical SMILES for 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile is CCN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.CN1CCn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C1=O.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1C.O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2CCN1C1CC1.
What is the InChIKey of 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile?
The InChIKey is DVFZMCUGXBDPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.C19H15ClFN3O.C19H15FN4OS.C18H16ClN3O.C17H14ClN3O/c1-13-5-6-15(12-14(13)2)18-19-17(4-3-9-22-19)24-11-10-23(16-7-8-16)21(25)20(18)24;20-13-6-3-11(10-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24;1-10-6-11(8-21)14(20)7-13(10)15-16-19(26-9-22-16)24-5-4-23(12-2-3-12)18(25)17(15)24;1-2-21-10-11-22-14-4-3-9-20-16(14)15(17(22)18(21)23)12-5-7-13(19)8-6-12;1-20-9-10-21-13-3-2-8-19-15(13)14(16(21)17(20)22)11-4-6-12(18)7-5-11/h3-6,9,12,16H,7-8,10-11H2,1-2H3;1-3,6-7,10,12H,4-5,8-9H2;6-7,9,12H,2-5H2,1H3;3-9H,2,10-11H2,1H3;2-8H,9-10H2,1H3.
What are the key properties of 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile?
8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile has a molecular weight of 1691.21 g/mol, XLogP of 19.03, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-ethyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4-dimethylphenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 167562361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).