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

C16H19FN2O3 — CID 75529085

IUPAC(6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)C(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C16H19FN2O3/c1-10(2)15(20)18-6-5-13-9-22-16(21)19(13)14-7-12(17)4-3-11(14)8-18/h3-4,7,10,13H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyNMMSJDLZPJDYFO-ZDUSSCGKSA-N
MW306.34 g/mol
LogP2.54
Rot. Bonds1

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

(6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529085) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is (6S)-14-fluoro-9-(2-methylpropanoyl)-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-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529085
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name(6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)C(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C16H19FN2O3/c1-10(2)15(20)18-6-5-13-9-22-16(21)19(13)14-7-12(17)4-3-11(14)8-18/h3-4,7,10,13H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyNMMSJDLZPJDYFO-ZDUSSCGKSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-(2-methylpropanoyl)-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-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529085) is (6S)-14-fluoro-9-(2-methylpropanoyl)-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-(2-methylpropanoyl)-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-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CC(C)C(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is NMMSJDLZPJDYFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10(2)15(20)18-6-5-13-9-22-16(21)19(13)14-7-12(17)4-3-11(14)8-18/h3-4,7,10,13H,5-6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 306.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-(2-methylpropanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).