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

C17H19FN2O3 — CID 75529056

IUPAC(6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(C1CCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C17H19FN2O3/c18-13-5-4-12-9-19(16(21)11-2-1-3-11)7-6-14-10-23-17(22)20(14)15(12)8-13/h4-5,8,11,14H,1-3,6-7,9-10H2/t14-/m0/s1
InChIKeyAWRMLCHEIIUYKP-AWEZNQCLSA-N
MW318.35 g/mol
LogP2.68
Rot. Bonds1

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

(6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529056) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (6S)-9-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529056
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(C1CCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C17H19FN2O3/c18-13-5-4-12-9-19(16(21)11-2-1-3-11)7-6-14-10-23-17(22)20(14)15(12)8-13/h4-5,8,11,14H,1-3,6-7,9-10H2/t14-/m0/s1
InChIKeyAWRMLCHEIIUYKP-AWEZNQCLSA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-9-(cyclobutanecarbonyl)-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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Frequently Asked Questions

What is the IUPAC name of (6S)-9-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529056) is (6S)-9-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C(C1CCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is AWRMLCHEIIUYKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN2O3/c18-13-5-4-12-9-19(16(21)11-2-1-3-11)7-6-14-10-23-17(22)20(14)15(12)8-13/h4-5,8,11,14H,1-3,6-7,9-10H2/t14-/m0/s1.
What are the key properties of (6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-(cyclobutanecarbonyl)-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 318.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-(cyclobutanecarbonyl)-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 75529056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).