10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C16H13FN2O2S — CID 2437128

IUPAC10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(COc2ccc(F)cc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H13FN2O2S/c17-9-4-6-10(7-5-9)21-8-13-18-15(20)14-11-2-1-3-12(11)22-16(14)19-13/h4-7H,1-3,8H2,(H,18,19,20)
InChIKeyPAUSPSJMSOXRBN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.19
Rot. Bonds3

About 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 2437128) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID2437128
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(COc2ccc(F)cc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H13FN2O2S/c17-9-4-6-10(7-5-9)21-8-13-18-15(20)14-11-2-1-3-12(11)22-16(14)19-13/h4-7H,1-3,8H2,(H,18,19,20)
InChIKeyPAUSPSJMSOXRBN-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 2437128) is 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(COc2ccc(F)cc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is PAUSPSJMSOXRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-9-4-6-10(7-5-9)21-8-13-18-15(20)14-11-2-1-3-12(11)22-16(14)19-13/h4-7H,1-3,8H2,(H,18,19,20).
What are the key properties of 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 316.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluorophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 2437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).