[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

C27H24FN3O2S — CID 20900312

IUPAC[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
SMILESCc1ccc(C)c(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C27H24FN3O2S/c1-15-4-5-16(2)19(10-15)14-34-27-23-11-22-20(13-32)12-29-17(3)24(22)33-26(23)30-25(31-27)18-6-8-21(28)9-7-18/h4-10,12,32H,11,13-14H2,1-3H3
InChIKeyNBALWSZUIWEJMO-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.08
Rot. Bonds5

About [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (PubChem CID 20900312) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

Molecular Properties

Compound Name[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
PubChem CID20900312
Molecular FormulaC27H24FN3O2S
Molecular Weight473.57 g/mol
Exact Mass473.16
IUPAC Name[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
SMILESCc1ccc(C)c(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C27H24FN3O2S/c1-15-4-5-16(2)19(10-15)14-34-27-23-11-22-20(13-32)12-29-17(3)24(22)33-26(23)30-25(31-27)18-6-8-21(28)9-7-18/h4-10,12,32H,11,13-14H2,1-3H3
InChIKeyNBALWSZUIWEJMO-UHFFFAOYSA-N
XLogP6.08
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The IUPAC name of [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (CID 20900312) is [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.
What is the SMILES notation for [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The canonical SMILES for [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is Cc1ccc(C)c(CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1.
What is the InChIKey of [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
The InChIKey is NBALWSZUIWEJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-15-4-5-16(2)19(10-15)14-34-27-23-11-22-20(13-32)12-29-17(3)24(22)33-26(23)30-25(31-27)18-6-8-21(28)9-7-18/h4-10,12,32H,11,13-14H2,1-3H3.
What are the key properties of [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?
[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol has a molecular weight of 473.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is sourced from PubChem (CID 20900312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).