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

C18H23FN2O3 — CID 75529051

IUPAC(6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCCCCCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C18H23FN2O3/c1-2-3-4-5-17(22)20-9-8-15-12-24-18(23)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyOXCWJQRZBBIRIH-HNNXBMFYSA-N
MW334.39 g/mol
LogP3.46
Rot. Bonds4

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

(6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529051) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (6S)-14-fluoro-9-hexanoyl-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-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529051
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCCCCCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C18H23FN2O3/c1-2-3-4-5-17(22)20-9-8-15-12-24-18(23)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyOXCWJQRZBBIRIH-HNNXBMFYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-hexanoyl-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-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529051) is (6S)-14-fluoro-9-hexanoyl-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-hexanoyl-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-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CCCCCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is OXCWJQRZBBIRIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-2-3-4-5-17(22)20-9-8-15-12-24-18(23)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 334.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-hexanoyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).