(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C20H18F4N2O2 — CID 75529109

IUPAC(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C20H18F4N2O2/c21-16-6-3-14-11-25(10-13-1-4-15(5-2-13)20(22,23)24)8-7-17-12-28-19(27)26(17)18(14)9-16/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1
InChIKeyJEKNRYHMROGXJN-KRWDZBQOSA-N
MW394.37 g/mol
LogP4.58
Rot. Bonds2

About (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529109) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529109
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C20H18F4N2O2/c21-16-6-3-14-11-25(10-13-1-4-15(5-2-13)20(22,23)24)8-7-17-12-28-19(27)26(17)18(14)9-16/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1
InChIKeyJEKNRYHMROGXJN-KRWDZBQOSA-N
XLogP4.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529109) is (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C1OC[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)Cc3ccc(F)cc3N12.
What is the InChIKey of (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is JEKNRYHMROGXJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c21-16-6-3-14-11-25(10-13-1-4-15(5-2-13)20(22,23)24)8-7-17-12-28-19(27)26(17)18(14)9-16/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 394.37 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).