(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

C20H18FNO3 — CID 162651771

IUPAC(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCOc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@@H]2O3)cc1F
InChIInChI=1S/C20H18FNO3/c1-24-16-7-6-13(11-15(16)21)20-9-8-18(23)22(20)19-14-5-3-2-4-12(14)10-17(19)25-20/h2-7,11,17,19H,8-10H2,1H3/t17-,19-,20-/m0/s1
InChIKeyBDVQETDLRLCMGE-IHPCNDPISA-N
MW339.37 g/mol
LogP3.31
Rot. Bonds2

About (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162651771) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162651771
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCOc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@@H]2O3)cc1F
InChIInChI=1S/C20H18FNO3/c1-24-16-7-6-13(11-15(16)21)20-9-8-18(23)22(20)19-14-5-3-2-4-12(14)10-17(19)25-20/h2-7,11,17,19H,8-10H2,1H3/t17-,19-,20-/m0/s1
InChIKeyBDVQETDLRLCMGE-IHPCNDPISA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162651771) is (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-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,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is COc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@@H]2O3)cc1F.
What is the InChIKey of (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is BDVQETDLRLCMGE-IHPCNDPISA-N. The full InChI is InChI=1S/C20H18FNO3/c1-24-16-7-6-13(11-15(16)21)20-9-8-18(23)22(20)19-14-5-3-2-4-12(14)10-17(19)25-20/h2-7,11,17,19H,8-10H2,1H3/t17-,19-,20-/m0/s1.
What are the key properties of (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 339.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11S)-11-(3-fluoro-4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).