(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one

C13H12FNO2 — CID 101163567

IUPAC(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one
SMILESO=C1[C@H]2CC[C@@]3(F)Oc4ccccc4N1[C@H]3C2
InChIInChI=1S/C13H12FNO2/c14-13-6-5-8-7-11(13)15(12(8)16)9-3-1-2-4-10(9)17-13/h1-4,8,11H,5-7H2/t8-,11-,13+/m0/s1
InChIKeyVQGNKDBCXKLDLW-LJUAHTATSA-N
MW233.24 g/mol
LogP2.26
Rot. Bonds

About (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one

(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one (PubChem CID 101163567) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one.

Molecular Properties

Compound Name(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one
PubChem CID101163567
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one
SMILESO=C1[C@H]2CC[C@@]3(F)Oc4ccccc4N1[C@H]3C2
InChIInChI=1S/C13H12FNO2/c14-13-6-5-8-7-11(13)15(12(8)16)9-3-1-2-4-10(9)17-13/h1-4,8,11H,5-7H2/t8-,11-,13+/m0/s1
InChIKeyVQGNKDBCXKLDLW-LJUAHTATSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one?
The IUPAC name of (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one (CID 101163567) is (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one.
What is the SMILES notation for (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one?
The canonical SMILES for (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one is O=C1[C@H]2CC[C@@]3(F)Oc4ccccc4N1[C@H]3C2.
What is the InChIKey of (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one?
The InChIKey is VQGNKDBCXKLDLW-LJUAHTATSA-N. The full InChI is InChI=1S/C13H12FNO2/c14-13-6-5-8-7-11(13)15(12(8)16)9-3-1-2-4-10(9)17-13/h1-4,8,11H,5-7H2/t8-,11-,13+/m0/s1.
What are the key properties of (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one?
(9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one has a molecular weight of 233.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,14S)-9-fluoro-8-oxa-1-azatetracyclo[10.2.1.02,7.09,14]pentadeca-2,4,6-trien-15-one is sourced from PubChem (CID 101163567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).