10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C22H17FN2O3S — CID 15999651

IUPAC10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)N(C(=O)c1cccs1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O3S/c1-22-13-17(16-5-2-3-6-18(16)28-22)24(20(26)19-7-4-12-29-19)21(27)25(22)15-10-8-14(23)9-11-15/h2-12,17H,13H2,1H3
InChIKeySEQOYXJPVGZOAJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.21
Rot. Bonds2

About 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 15999651) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID15999651
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)N(C(=O)c1cccs1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O3S/c1-22-13-17(16-5-2-3-6-18(16)28-22)24(20(26)19-7-4-12-29-19)21(27)25(22)15-10-8-14(23)9-11-15/h2-12,17H,13H2,1H3
InChIKeySEQOYXJPVGZOAJ-UHFFFAOYSA-N
XLogP5.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 15999651) is 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(c3ccccc3O1)N(C(=O)c1cccs1)C(=O)N2c1ccc(F)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is SEQOYXJPVGZOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-22-13-17(16-5-2-3-6-18(16)28-22)24(20(26)19-7-4-12-29-19)21(27)25(22)15-10-8-14(23)9-11-15/h2-12,17H,13H2,1H3.
What are the key properties of 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 408.45 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-9-methyl-12-(thiophene-2-carbonyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 15999651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).