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

C19H23FN2O3 — CID 75529052

IUPAC(6S)-9-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(C1CCCCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C19H23FN2O3/c20-15-7-6-14-11-21(18(23)13-4-2-1-3-5-13)9-8-16-12-25-19(24)22(16)17(14)10-15/h6-7,10,13,16H,1-5,8-9,11-12H2/t16-/m0/s1
InChIKeyFCWFDSMMOCRVCE-INIZCTEOSA-N
MW346.40 g/mol
LogP3.46
Rot. Bonds1

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

(6S)-9-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529052) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (6S)-9-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529052
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(6S)-9-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(C1CCCCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C19H23FN2O3/c20-15-7-6-14-11-21(18(23)13-4-2-1-3-5-13)9-8-16-12-25-19(24)22(16)17(14)10-15/h6-7,10,13,16H,1-5,8-9,11-12H2/t16-/m0/s1
InChIKeyFCWFDSMMOCRVCE-INIZCTEOSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-9-(cyclohexanecarbonyl)-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

(6S)-14-fluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529109
(6S)-14-fluoro-N-(4-fluorophenyl)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529079
(6S)-9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529096
2-(4-fluorophenyl)-N-((3-(4-fluorophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide
CID 16920797
N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclohexanecarboxamide
CID 39139782
(6S)-9-benzyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529019
(6S)-9-benzoyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529049
(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
(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
(6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529054
(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
(6S)-9-cyclobutyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529063

Frequently Asked Questions

What is the IUPAC name of (6S)-9-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529052) is (6S)-9-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C(C1CCCCC1)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-9-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is FCWFDSMMOCRVCE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-15-7-6-14-11-21(18(23)13-4-2-1-3-5-13)9-8-16-12-25-19(24)22(16)17(14)10-15/h6-7,10,13,16H,1-5,8-9,11-12H2/t16-/m0/s1.
What are the key properties of (6S)-9-(cyclohexanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-(cyclohexanecarbonyl)-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 346.40 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-(cyclohexanecarbonyl)-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 75529052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).