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

C17H21FN2O3 — CID 75529087

IUPAC(6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C17H21FN2O3/c1-11(2)7-16(21)19-6-5-14-10-23-17(22)20(14)15-8-13(18)4-3-12(15)9-19/h3-4,8,11,14H,5-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyGDTWADRJVMHVFI-AWEZNQCLSA-N
MW320.36 g/mol
LogP2.93
Rot. Bonds2

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

(6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529087) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (6S)-14-fluoro-9-(3-methylbutanoyl)-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-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529087
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C17H21FN2O3/c1-11(2)7-16(21)19-6-5-14-10-23-17(22)20(14)15-8-13(18)4-3-12(15)9-19/h3-4,8,11,14H,5-7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyGDTWADRJVMHVFI-AWEZNQCLSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.93
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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529087) is (6S)-14-fluoro-9-(3-methylbutanoyl)-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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is CC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of (6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is GDTWADRJVMHVFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-11(2)7-16(21)19-6-5-14-10-23-17(22)20(14)15-8-13(18)4-3-12(15)9-19/h3-4,8,11,14H,5-7,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 320.36 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).