6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene

C21H20FNOS — CID 163397756

IUPAC6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene
SMILESCC1(C)c2ccc(F)cc2NC2C3=C(SCC21)c1ccccc1OC3
InChIInChI=1S/C21H20FNOS/c1-21(2)15-8-7-12(22)9-17(15)23-19-14-10-24-18-6-4-3-5-13(18)20(14)25-11-16(19)21/h3-9,16,19,23H,10-11H2,1-2H3
InChIKeyYJGLSLUUMNAACD-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.06
Rot. Bonds

About 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene

6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene (PubChem CID 163397756) has the molecular formula C21H20FNOS and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene.

Molecular Properties

Compound Name6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene
PubChem CID163397756
Molecular FormulaC21H20FNOS
Molecular Weight353.46 g/mol
Exact Mass353.12
IUPAC Name6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene
SMILESCC1(C)c2ccc(F)cc2NC2C3=C(SCC21)c1ccccc1OC3
InChIInChI=1S/C21H20FNOS/c1-21(2)15-8-7-12(22)9-17(15)23-19-14-10-24-18-6-4-3-5-13(18)20(14)25-11-16(19)21/h3-9,16,19,23H,10-11H2,1-2H3
InChIKeyYJGLSLUUMNAACD-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene?
The IUPAC name of 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene (CID 163397756) is 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene.
What is the SMILES notation for 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene?
The canonical SMILES for 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene is CC1(C)c2ccc(F)cc2NC2C3=C(SCC21)c1ccccc1OC3.
What is the InChIKey of 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene?
The InChIKey is YJGLSLUUMNAACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNOS/c1-21(2)15-8-7-12(22)9-17(15)23-19-14-10-24-18-6-4-3-5-13(18)20(14)25-11-16(19)21/h3-9,16,19,23H,10-11H2,1-2H3.
What are the key properties of 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene?
6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene has a molecular weight of 353.46 g/mol, XLogP of 5.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10,10-dimethyl-21-oxa-13-thia-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),4(9),5,7,15,17,19-heptaene is sourced from PubChem (CID 163397756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).