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

C13H15FN2O2 — CID 75529065

IUPAC(6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C13H15FN2O2/c1-15-5-4-11-8-18-13(17)16(11)12-6-10(14)3-2-9(12)7-15/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyIWSHWZDFVPBXGU-NSHDSACASA-N
MW250.27 g/mol
LogP1.99
Rot. Bonds

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

(6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529065) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (6S)-14-fluoro-9-methyl-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-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529065
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C13H15FN2O2/c1-15-5-4-11-8-18-13(17)16(11)12-6-10(14)3-2-9(12)7-15/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyIWSHWZDFVPBXGU-NSHDSACASA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.99
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-methyl-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-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529065) is (6S)-14-fluoro-9-methyl-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-methyl-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-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is IWSHWZDFVPBXGU-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-15-5-4-11-8-18-13(17)16(11)12-6-10(14)3-2-9(12)7-15/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 250.27 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-methyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).