(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

C19H16FNO2 — CID 162644592

IUPAC(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESO=C1CC[C@@]2(c3ccc(F)cc3)O[C@@H]3Cc4ccccc4[C@@H]3N12
InChIInChI=1S/C19H16FNO2/c20-14-7-5-13(6-8-14)19-10-9-17(22)21(19)18-15-4-2-1-3-12(15)11-16(18)23-19/h1-8,16,18H,9-11H2/t16-,18+,19+/m1/s1
InChIKeyOUXAAQNUFJWIDT-NEWSRXKRSA-N
MW309.34 g/mol
LogP3.30
Rot. Bonds1

About (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162644592) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162644592
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESO=C1CC[C@@]2(c3ccc(F)cc3)O[C@@H]3Cc4ccccc4[C@@H]3N12
InChIInChI=1S/C19H16FNO2/c20-14-7-5-13(6-8-14)19-10-9-17(22)21(19)18-15-4-2-1-3-12(15)11-16(18)23-19/h1-8,16,18H,9-11H2/t16-,18+,19+/m1/s1
InChIKeyOUXAAQNUFJWIDT-NEWSRXKRSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162644592) is (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is O=C1CC[C@@]2(c3ccc(F)cc3)O[C@@H]3Cc4ccccc4[C@@H]3N12.
What is the InChIKey of (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is OUXAAQNUFJWIDT-NEWSRXKRSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-14-7-5-13(6-8-14)19-10-9-17(22)21(19)18-15-4-2-1-3-12(15)11-16(18)23-19/h1-8,16,18H,9-11H2/t16-,18+,19+/m1/s1.
What are the key properties of (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 309.34 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).