(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone

C22H12FNOS — CID 139236166

IUPAC(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone
SMILESO=C(c1ccc(F)cc1)c1cc2cc3ccc4ccccc4c3nc2s1
InChIInChI=1S/C22H12FNOS/c23-17-9-7-14(8-10-17)21(25)19-12-16-11-15-6-5-13-3-1-2-4-18(13)20(15)24-22(16)26-19/h1-12H
InChIKeyQTDHOLBQPRTUMY-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.97
Rot. Bonds2

About (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone

(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone (PubChem CID 139236166) has the molecular formula C22H12FNOS and a molecular weight of 357.41 g/mol. Its IUPAC name is (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone
PubChem CID139236166
Molecular FormulaC22H12FNOS
Molecular Weight357.41 g/mol
Exact Mass357.06
IUPAC Name(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone
SMILESO=C(c1ccc(F)cc1)c1cc2cc3ccc4ccccc4c3nc2s1
InChIInChI=1S/C22H12FNOS/c23-17-9-7-14(8-10-17)21(25)19-12-16-11-15-6-5-13-3-1-2-4-18(13)20(15)24-22(16)26-19/h1-12H
InChIKeyQTDHOLBQPRTUMY-UHFFFAOYSA-N
XLogP5.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone (CID 139236166) is (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone is O=C(c1ccc(F)cc1)c1cc2cc3ccc4ccccc4c3nc2s1.
What is the InChIKey of (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone?
The InChIKey is QTDHOLBQPRTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FNOS/c23-17-9-7-14(8-10-17)21(25)19-12-16-11-15-6-5-13-3-1-2-4-18(13)20(15)24-22(16)26-19/h1-12H.
What are the key properties of (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone?
(4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16),13-octaen-14-yl)methanone is sourced from PubChem (CID 139236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).