(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile

C97H80Cl2F2N18O5S2 — CID 167666280

IUPAC(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile
SMILESC[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C(=O)N1C1CC1.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1cc(C#N)ccc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)c(F)c1.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C20H18ClN3O.C20H15FN4O.C19H16ClN3O.C19H15FN4OS.C19H16N4OS/c1-12-11-23-16-3-2-10-22-18(16)17(13-4-6-14(21)7-5-13)19(23)20(25)24(12)15-8-9-15;21-15-10-12(11-22)3-6-14(15)17-18-16(2-1-7-23-18)25-9-8-24(13-4-5-13)20(26)19(17)25;20-13-5-3-12(4-6-13)16-17-15(2-1-9-21-17)23-11-10-22(14-7-8-14)19(24)18(16)23;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;1-11-8-12(9-20)2-5-14(11)15-16-19(25-10-21-16)23-7-6-22(13-3-4-13)18(24)17(15)23/h2-7,10,12,15H,8-9,11H2,1H3;1-3,6-7,10,13H,4-5,8-9H2;1-6,9,14H,7-8,10-11H2;6-7,9,12H,2-5H2,1H3;2,5,8,10,13H,3-4,6-7H2,1H3/t12-;;;;/m0..../s1
InChIKeySRPODGNNEBYOIR-KCOFNFEMSA-N
MW1750.86 g/mol
LogP18.94
Rot. Bonds10

About (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile

(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile (PubChem CID 167666280) has the molecular formula C97H80Cl2F2N18O5S2 and a molecular weight of 1750.86 g/mol. Its IUPAC name is (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile
PubChem CID167666280
Molecular FormulaC97H80Cl2F2N18O5S2
Molecular Weight1750.86 g/mol
Exact Mass1748.53
IUPAC Name(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile
SMILESC[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C(=O)N1C1CC1.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1cc(C#N)ccc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)c(F)c1.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C20H18ClN3O.C20H15FN4O.C19H16ClN3O.C19H15FN4OS.C19H16N4OS/c1-12-11-23-16-3-2-10-22-18(16)17(13-4-6-14(21)7-5-13)19(23)20(25)24(12)15-8-9-15;21-15-10-12(11-22)3-6-14(15)17-18-16(2-1-7-23-18)25-9-8-24(13-4-5-13)20(26)19(17)25;20-13-5-3-12(4-6-13)16-17-15(2-1-9-21-17)23-11-10-22(14-7-8-14)19(24)18(16)23;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;1-11-8-12(9-20)2-5-14(11)15-16-19(25-10-21-16)23-7-6-22(13-3-4-13)18(24)17(15)23/h2-7,10,12,15H,8-9,11H2,1H3;1-3,6-7,10,13H,4-5,8-9H2;1-6,9,14H,7-8,10-11H2;6-7,9,12H,2-5H2,1H3;2,5,8,10,13H,3-4,6-7H2,1H3/t12-;;;;/m0..../s1
InChIKeySRPODGNNEBYOIR-KCOFNFEMSA-N
XLogP18.94
TPSA262.02 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.86
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile?
The IUPAC name of (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile (CID 167666280) is (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile.
What is the SMILES notation for (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile?
The canonical SMILES for (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile is C[C@H]1Cn2c(c(-c3ccc(Cl)cc3)c3ncccc32)C(=O)N1C1CC1.Cc1cc(C#N)c(F)cc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.Cc1cc(C#N)ccc1-c1c2n(c3scnc13)CCN(C1CC1)C2=O.N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)c(F)c1.O=C1c2c(-c3ccc(Cl)cc3)c3ncccc3n2CCN1C1CC1.
What is the InChIKey of (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile?
The InChIKey is SRPODGNNEBYOIR-KCOFNFEMSA-N. The full InChI is InChI=1S/C20H18ClN3O.C20H15FN4O.C19H16ClN3O.C19H15FN4OS.C19H16N4OS/c1-12-11-23-16-3-2-10-22-18(16)17(13-4-6-14(21)7-5-13)19(23)20(25)24(12)15-8-9-15;21-15-10-12(11-22)3-6-14(15)17-18-16(2-1-7-23-18)25-9-8-24(13-4-5-13)20(26)19(17)25;20-13-5-3-12(4-6-13)16-17-15(2-1-9-21-17)23-11-10-22(14-7-8-14)19(24)18(16)23;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;1-11-8-12(9-20)2-5-14(11)15-16-19(25-10-21-16)23-7-6-22(13-3-4-13)18(24)17(15)23/h2-7,10,12,15H,8-9,11H2,1H3;1-3,6-7,10,13H,4-5,8-9H2;1-6,9,14H,7-8,10-11H2;6-7,9,12H,2-5H2,1H3;2,5,8,10,13H,3-4,6-7H2,1H3/t12-;;;;/m0..../s1.
What are the key properties of (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile?
(12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile has a molecular weight of 1750.86 g/mol, XLogP of 18.94, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(4-chlorophenyl)-11-cyclopropyl-12-methyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;8-(4-chlorophenyl)-11-cyclopropyl-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;4-(10-cyclopropyl-9-oxo-3-thia-1,5,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-trien-7-yl)-3-methylbenzonitrile;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 167666280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).