1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one

C23H23FN2OS — CID 171773932

IUPAC1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one
SMILESO=C(CCCN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2OS/c24-18-8-6-16(7-9-18)21(27)4-2-10-25-11-12-26-19(14-25)13-17-15-28-22-5-1-3-20(26)23(17)22/h1,3,5-9,15,19H,2,4,10-14H2
InChIKeyJGUMUGHVASDCCW-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.75
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one

1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one (PubChem CID 171773932) has the molecular formula C23H23FN2OS and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one
PubChem CID171773932
Molecular FormulaC23H23FN2OS
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Name1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one
SMILESO=C(CCCN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2OS/c24-18-8-6-16(7-9-18)21(27)4-2-10-25-11-12-26-19(14-25)13-17-15-28-22-5-1-3-20(26)23(17)22/h1,3,5-9,15,19H,2,4,10-14H2
InChIKeyJGUMUGHVASDCCW-UHFFFAOYSA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one (CID 171773932) is 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one is O=C(CCCN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one?
The InChIKey is JGUMUGHVASDCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2OS/c24-18-8-6-16(7-9-18)21(27)4-2-10-25-11-12-26-19(14-25)13-17-15-28-22-5-1-3-20(26)23(17)22/h1,3,5-9,15,19H,2,4,10-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one?
1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one has a molecular weight of 394.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)butan-1-one is sourced from PubChem (CID 171773932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).