(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C20H15FN2O2S — CID 97182545

IUPAC(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESC[C@@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(F)cc3)c1=O)=N2
InChIInChI=1S/C20H15FN2O2S/c1-20-11-15(14-4-2-3-5-16(14)25-20)23-18(24)17(26-19(23)22-20)10-12-6-8-13(21)9-7-12/h2-10,15H,11H2,1H3/b17-10-/t15-,20-/m0/s1
InChIKeyOHYHHPKSANIMAK-JMWOSGIGSA-N
MW366.42 g/mol
LogP2.60
Rot. Bonds1

About (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 97182545) has the molecular formula C20H15FN2O2S and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID97182545
Molecular FormulaC20H15FN2O2S
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESC[C@@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(F)cc3)c1=O)=N2
InChIInChI=1S/C20H15FN2O2S/c1-20-11-15(14-4-2-3-5-16(14)25-20)23-18(24)17(26-19(23)22-20)10-12-6-8-13(21)9-7-12/h2-10,15H,11H2,1H3/b17-10-/t15-,20-/m0/s1
InChIKeyOHYHHPKSANIMAK-JMWOSGIGSA-N
XLogP2.60
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 97182545) is (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is C[C@@]12C[C@@H](c3ccccc3O1)n1c(s/c(=C\c3ccc(F)cc3)c1=O)=N2.
What is the InChIKey of (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is OHYHHPKSANIMAK-JMWOSGIGSA-N. The full InChI is InChI=1S/C20H15FN2O2S/c1-20-11-15(14-4-2-3-5-16(14)25-20)23-18(24)17(26-19(23)22-20)10-12-6-8-13(21)9-7-12/h2-10,15H,11H2,1H3/b17-10-/t15-,20-/m0/s1.
What are the key properties of (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 366.42 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13Z)-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 97182545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).