(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane

C29H43FN4O2S — CID 158771174

IUPAC(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane
SMILESC.C.Cc1nc(NCC2CCC(C(=O)Cc3ccc(F)cc3)CC2)cc2c1N(C)C(=O)[C@@H]1CCCN21.S
InChIInChI=1S/C27H33FN4O2.2CH4.H2S/c1-17-26-23(32-13-3-4-22(32)27(34)31(26)2)15-25(30-17)29-16-19-5-9-20(10-6-19)24(33)14-18-7-11-21(28)12-8-18;;;/h7-8,11-12,15,19-20,22H,3-6,9-10,13-14,16H2,1-2H3,(H,29,30);2*1H4;1H2/t19?,20?,22-;;;/m0.../s1
InChIKeyIPWPEAQDXOLIML-VMHIQNSVSA-N
MW530.75 g/mol
LogP5.89
Rot. Bonds6

About (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane

(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane (PubChem CID 158771174) has the molecular formula C29H43FN4O2S and a molecular weight of 530.75 g/mol. Its IUPAC name is (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane.

Molecular Properties

Compound Name(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane
PubChem CID158771174
Molecular FormulaC29H43FN4O2S
Molecular Weight530.75 g/mol
Exact Mass530.31
IUPAC Name(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane
SMILESC.C.Cc1nc(NCC2CCC(C(=O)Cc3ccc(F)cc3)CC2)cc2c1N(C)C(=O)[C@@H]1CCCN21.S
InChIInChI=1S/C27H33FN4O2.2CH4.H2S/c1-17-26-23(32-13-3-4-22(32)27(34)31(26)2)15-25(30-17)29-16-19-5-9-20(10-6-19)24(33)14-18-7-11-21(28)12-8-18;;;/h7-8,11-12,15,19-20,22H,3-6,9-10,13-14,16H2,1-2H3,(H,29,30);2*1H4;1H2/t19?,20?,22-;;;/m0.../s1
InChIKeyIPWPEAQDXOLIML-VMHIQNSVSA-N
XLogP5.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane?
The IUPAC name of (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane (CID 158771174) is (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane.
What is the SMILES notation for (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane?
The canonical SMILES for (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane is C.C.Cc1nc(NCC2CCC(C(=O)Cc3ccc(F)cc3)CC2)cc2c1N(C)C(=O)[C@@H]1CCCN21.S.
What is the InChIKey of (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane?
The InChIKey is IPWPEAQDXOLIML-VMHIQNSVSA-N. The full InChI is InChI=1S/C27H33FN4O2.2CH4.H2S/c1-17-26-23(32-13-3-4-22(32)27(34)31(26)2)15-25(30-17)29-16-19-5-9-20(10-6-19)24(33)14-18-7-11-21(28)12-8-18;;;/h7-8,11-12,15,19-20,22H,3-6,9-10,13-14,16H2,1-2H3,(H,29,30);2*1H4;1H2/t19?,20?,22-;;;/m0.../s1.
What are the key properties of (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane?
(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane has a molecular weight of 530.75 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane is sourced from PubChem (CID 158771174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).