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

C15H17FN2O4 — CID 75529054

IUPAC(6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C15H17FN2O4/c1-21-9-14(19)17-5-4-12-8-22-15(20)18(12)13-6-11(16)3-2-10(13)7-17/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyIZJDLUKUAJQBCT-LBPRGKRZSA-N
MW308.31 g/mol
LogP1.53
Rot. Bonds2

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

(6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529054) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (6S)-14-fluoro-9-(2-methoxyacetyl)-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-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529054
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C15H17FN2O4/c1-21-9-14(19)17-5-4-12-8-22-15(20)18(12)13-6-11(16)3-2-10(13)7-17/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyIZJDLUKUAJQBCT-LBPRGKRZSA-N
XLogP1.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-(2-methoxyacetyl)-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-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529054) is (6S)-14-fluoro-9-(2-methoxyacetyl)-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-(2-methoxyacetyl)-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-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COCC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is IZJDLUKUAJQBCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-21-9-14(19)17-5-4-12-8-22-15(20)18(12)13-6-11(16)3-2-10(13)7-17/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 308.31 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-(2-methoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).