5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

C27H29FN4OS — CID 58446771

IUPAC5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
SMILESCc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1
InChIInChI=1S/C27H29FN4OS/c1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26/h6-13H,14-16H2,1-5H3
InChIKeyGXAFAEJIGSSCPE-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.73
Rot. Bonds4

About 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one

5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (PubChem CID 58446771) has the molecular formula C27H29FN4OS and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
PubChem CID58446771
Molecular FormulaC27H29FN4OS
Molecular Weight476.62 g/mol
Exact Mass476.20
IUPAC Name5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
SMILESCc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1
InChIInChI=1S/C27H29FN4OS/c1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26/h6-13H,14-16H2,1-5H3
InChIKeyGXAFAEJIGSSCPE-UHFFFAOYSA-N
XLogP5.73
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one (CID 58446771) is 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is Cc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
The InChIKey is GXAFAEJIGSSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4OS/c1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26/h6-13H,14-16H2,1-5H3.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one?
5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one has a molecular weight of 476.62 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one is sourced from PubChem (CID 58446771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).