[7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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

C25H19ClFN3O2S — CID 20900233

IUPAC[7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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
SMILESCc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3cccc(Cl)c3)c1C2
InChIInChI=1S/C25H19ClFN3O2S/c1-14-22-20(17(12-31)11-28-14)10-21-24(32-22)29-23(16-5-3-7-19(27)9-16)30-25(21)33-13-15-4-2-6-18(26)8-15/h2-9,11,31H,10,12-13H2,1H3
InChIKeyIFSFUMWDIWFOQK-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.12
Rot. Bonds5

About [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 20900233) has the molecular formula C25H19ClFN3O2S and a molecular weight of 479.96 g/mol. Its IUPAC name is [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 CID20900233
Molecular FormulaC25H19ClFN3O2S
Molecular Weight479.96 g/mol
Exact Mass479.09
IUPAC Name[7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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
SMILESCc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3cccc(Cl)c3)c1C2
InChIInChI=1S/C25H19ClFN3O2S/c1-14-22-20(17(12-31)11-28-14)10-21-24(32-22)29-23(16-5-3-7-19(27)9-16)30-25(21)33-13-15-4-2-6-18(26)8-15/h2-9,11,31H,10,12-13H2,1H3
InChIKeyIFSFUMWDIWFOQK-UHFFFAOYSA-N
XLogP6.12
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 20900233) is [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 Cc1ncc(CO)c2c1Oc1nc(-c3cccc(F)c3)nc(SCc3cccc(Cl)c3)c1C2.
What is the InChIKey of [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 IFSFUMWDIWFOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O2S/c1-14-22-20(17(12-31)11-28-14)10-21-24(32-22)29-23(16-5-3-7-19(27)9-16)30-25(21)33-13-15-4-2-6-18(26)8-15/h2-9,11,31H,10,12-13H2,1H3.
What are the key properties of [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 479.96 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3-chlorophenyl)methylsulfanyl]-5-(3-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 20900233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).