(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

C19H20FNO2 — CID 145209234

IUPAC(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESC[C@H]1C(c2cccc(F)c2)=CC2=CC(=O)OC2C2CCCCN21
InChIInChI=1S/C19H20FNO2/c1-12-16(13-5-4-6-15(20)9-13)10-14-11-18(22)23-19(14)17-7-2-3-8-21(12)17/h4-6,9-12,17,19H,2-3,7-8H2,1H3/t12-,17?,19?/m0/s1
InChIKeyNZCPQNWAEAPUSY-YTRMGSRMSA-N
MW313.37 g/mol
LogP3.32
Rot. Bonds1

About (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one

(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (PubChem CID 145209234) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
PubChem CID145209234
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one
SMILESC[C@H]1C(c2cccc(F)c2)=CC2=CC(=O)OC2C2CCCCN21
InChIInChI=1S/C19H20FNO2/c1-12-16(13-5-4-6-15(20)9-13)10-14-11-18(22)23-19(14)17-7-2-3-8-21(12)17/h4-6,9-12,17,19H,2-3,7-8H2,1H3/t12-,17?,19?/m0/s1
InChIKeyNZCPQNWAEAPUSY-YTRMGSRMSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The IUPAC name of (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one (CID 145209234) is (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one.
What is the SMILES notation for (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The canonical SMILES for (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is C[C@H]1C(c2cccc(F)c2)=CC2=CC(=O)OC2C2CCCCN21.
What is the InChIKey of (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
The InChIKey is NZCPQNWAEAPUSY-YTRMGSRMSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-12-16(13-5-4-6-15(20)9-13)10-14-11-18(22)23-19(14)17-7-2-3-8-21(12)17/h4-6,9-12,17,19H,2-3,7-8H2,1H3/t12-,17?,19?/m0/s1.
What are the key properties of (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one?
(9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one has a molecular weight of 313.37 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(3-fluorophenyl)-9-methyl-3-oxa-10-azatricyclo[8.4.0.02,6]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 145209234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).