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

C14H15FN2O3 — CID 75529047

IUPAC(6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C14H15FN2O3/c1-9(18)16-5-4-12-8-20-14(19)17(12)13-6-11(15)3-2-10(13)7-16/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyDBQZQBWCQLXVTN-LBPRGKRZSA-N
MW278.28 g/mol
LogP1.90
Rot. Bonds

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

(6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529047) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (6S)-9-acetyl-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-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529047
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C14H15FN2O3/c1-9(18)16-5-4-12-8-20-14(19)17(12)13-6-11(15)3-2-10(13)7-16/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyDBQZQBWCQLXVTN-LBPRGKRZSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-acetyl-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-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529047) is (6S)-9-acetyl-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-acetyl-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-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is DBQZQBWCQLXVTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-9(18)16-5-4-12-8-20-14(19)17(12)13-6-11(15)3-2-10(13)7-16/h2-3,6,12H,4-5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-acetyl-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 278.28 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-acetyl-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 75529047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).