7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane

C46H42ClFN8OS — CID 157350118

About 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane

7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane (PubChem CID 157350118) has the molecular formula C46H42ClFN8OS and a molecular weight of 809.42 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane
• PubChem CID: 157350118
• Molecular Formula: C46H42ClFN8OS
• Molecular Weight: 809.42 g/mol
• Exact Mass: 808.29
• IUPAC Name: 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane
• SMILES: C.Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(F)cc1)=NC21CC1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CCC1)c1nnc(C)n1-2
• InChI: InChI=1S/C25H19FN4O.C20H19ClN4S.CH4/c1-14-22-19-8-4-16(17-5-9-21(27)28-13-17)12-20(19)23(15-2-6-18(26)7-3-15)29-25(10-11-25)24(22)31-30-14;1-11-12(2)26-18-16(11)17(14-5-7-15(21)8-6-14)22-20(9-4-10-20)19-24-23-13(3)25(18)19;/h2-9,12-13H,10-11H2,1H3,(H2,27,28);5-8H,4,9-10H2,1-3H3;1H4
• InChIKey: BHKUBJNSARSUIP-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.42
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane?

The IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane (CID 157350118) is 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane.

What is the SMILES notation for 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane?

The canonical SMILES for 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane is C.Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(F)cc1)=NC21CC1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(CCC1)c1nnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane?

The InChIKey is BHKUBJNSARSUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O.C20H19ClN4S.CH4/c1-14-22-19-8-4-16(17-5-9-21(27)28-13-17)12-20(19)23(15-2-6-18(26)7-3-15)29-25(10-11-25)24(22)31-30-14;1-11-12(2)26-18-16(11)17(14-5-7-15(21)8-6-14)22-20(9-4-10-20)19-24-23-13(3)25(18)19;/h2-9,12-13H,10-11H2,1H3,(H2,27,28);5-8H,4,9-10H2,1-3H3;1H4.

What are the key properties of 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane?

7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane has a molecular weight of 809.42 g/mol, XLogP of 11.05, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclobutane];5-[6-(4-fluorophenyl)-1-methylspiro[[1,2]oxazolo[5,4-d][2]benzazepine-4,1'-cyclopropane]-8-yl]pyridin-2-amine;methane is sourced from PubChem (CID 157350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).