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

C18H23FN2O3 — CID 75529050

IUPAC(6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)9-16(22)20-7-6-14-11-24-17(23)21(14)15-8-13(19)5-4-12(15)10-20/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1
InChIKeyPVSQXGMAIAKMEZ-AWEZNQCLSA-N
MW334.39 g/mol
LogP3.32
Rot. Bonds1

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

(6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529050) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (6S)-9-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529050
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)9-16(22)20-7-6-14-11-24-17(23)21(14)15-8-13(19)5-4-12(15)10-20/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1
InChIKeyPVSQXGMAIAKMEZ-AWEZNQCLSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-9-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529050) is (6S)-9-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CC(C)(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is PVSQXGMAIAKMEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-18(2,3)9-16(22)20-7-6-14-11-24-17(23)21(14)15-8-13(19)5-4-12(15)10-20/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (6S)-9-(3,3-dimethylbutanoyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-(3,3-dimethylbutanoyl)-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 334.39 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-(3,3-dimethylbutanoyl)-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 75529050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).