[7-benzylsulfanyl-5-(4-chlorophenyl)-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

C25H20ClN3O2S — CID 20900164

IUPAC[7-benzylsulfanyl-5-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20ClN3O2S/c1-15-22-20(18(13-30)12-27-15)11-21-24(31-22)28-23(17-7-9-19(26)10-8-17)29-25(21)32-14-16-5-3-2-4-6-16/h2-10,12,30H,11,13-14H2,1H3
InChIKeyJITZABVZWNGKGC-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.98
Rot. Bonds5

About [7-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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 20900164) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is [7-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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 CID20900164
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name[7-benzylsulfanyl-5-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)nc(SCc3ccccc3)c1C2
InChIInChI=1S/C25H20ClN3O2S/c1-15-22-20(18(13-30)12-27-15)11-21-24(31-22)28-23(17-7-9-19(26)10-8-17)29-25(21)32-14-16-5-3-2-4-6-16/h2-10,12,30H,11,13-14H2,1H3
InChIKeyJITZABVZWNGKGC-UHFFFAOYSA-N
XLogP5.98
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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 20900164) is [7-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)nc(SCc3ccccc3)c1C2.
What is the InChIKey of [7-benzylsulfanyl-5-(4-chlorophenyl)-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 JITZABVZWNGKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-15-22-20(18(13-30)12-27-15)11-21-24(31-22)28-23(17-7-9-19(26)10-8-17)29-25(21)32-14-16-5-3-2-4-6-16/h2-10,12,30H,11,13-14H2,1H3.
What are the key properties of [7-benzylsulfanyl-5-(4-chlorophenyl)-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-benzylsulfanyl-5-(4-chlorophenyl)-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 461.97 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzylsulfanyl-5-(4-chlorophenyl)-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 20900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).