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

C19H17F3N2O2 — CID 75529101

IUPAC(6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(F)c(F)c3)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H17F3N2O2/c20-14-3-2-13-10-23(9-12-1-4-16(21)17(22)7-12)6-5-15-11-26-19(25)24(15)18(13)8-14/h1-4,7-8,15H,5-6,9-11H2/t15-/m0/s1
InChIKeyJEOLLODCPOZZOI-HNNXBMFYSA-N
MW362.35 g/mol
LogP3.84
Rot. Bonds2

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

(6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529101) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529101
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name(6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(F)c(F)c3)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H17F3N2O2/c20-14-3-2-13-10-23(9-12-1-4-16(21)17(22)7-12)6-5-15-11-26-19(25)24(15)18(13)8-14/h1-4,7-8,15H,5-6,9-11H2/t15-/m0/s1
InChIKeyJEOLLODCPOZZOI-HNNXBMFYSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1-methylpiperidin-3-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
CID 155520267
US9828339, Example 99
CID 117852122
US9828339, Example 88
CID 117852144
US9828339, Example 161
CID 121425485
US9828339, Example 160
CID 121425486
US9828339, Example 162
CID 121425487
US9828339, Example 163
CID 121425488
US9828339, Example 171
CID 121425496
US9828339, Example 172
CID 121425497
US9828339, Example 173
CID 121425500
US9828339, Example 188
CID 121425507
US9828339, Example 187
CID 121425510

Frequently Asked Questions

What is the IUPAC name of (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529101) is (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-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)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-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(F)c(F)c3)Cc3ccc(F)cc3N12.
What is the InChIKey of (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is JEOLLODCPOZZOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-14-3-2-13-10-23(9-12-1-4-16(21)17(22)7-12)6-5-15-11-26-19(25)24(15)18(13)8-14/h1-4,7-8,15H,5-6,9-11H2/t15-/m0/s1.
What are the key properties of (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 362.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[(3,4-difluorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).