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

C20H18F4N2O3 — CID 75529095

IUPAC(6S)-14-fluoro-9-[[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C20H18F4N2O3/c21-15-4-3-14-11-25(8-7-16-12-28-19(27)26(16)18(14)9-15)10-13-1-5-17(6-2-13)29-20(22,23)24/h1-6,9,16H,7-8,10-12H2/t16-/m0/s1
InChIKeyZRJQHQFGFKFZEP-INIZCTEOSA-N
MW410.37 g/mol
LogP4.46
Rot. Bonds3

About (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529095) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529095
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name(6S)-14-fluoro-9-[[4-(trifluoromethoxy)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(OC(F)(F)F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C20H18F4N2O3/c21-15-4-3-14-11-25(8-7-16-12-28-19(27)26(16)18(14)9-15)10-13-1-5-17(6-2-13)29-20(22,23)24/h1-6,9,16H,7-8,10-12H2/t16-/m0/s1
InChIKeyZRJQHQFGFKFZEP-INIZCTEOSA-N
XLogP4.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529095) is (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)cc3)Cc3ccc(F)cc3N12.
What is the InChIKey of (6S)-14-fluoro-9-[[4-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is ZRJQHQFGFKFZEP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F4N2O3/c21-15-4-3-14-11-25(8-7-16-12-28-19(27)26(16)18(14)9-15)10-13-1-5-17(6-2-13)29-20(22,23)24/h1-6,9,16H,7-8,10-12H2/t16-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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 410.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-[[4-(trifluoromethoxy)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 75529095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).