methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

C17H17FN2O3 — CID 3049894

IUPACmethyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)n2c3c(c4cc(F)ccc42)CCN(C)[C@@H]31
InChIInChI=1S/C17H17FN2O3/c1-19-6-5-10-11-7-9(18)3-4-13(11)20-14(21)8-12(17(22)23-2)15(19)16(10)20/h3-4,7,12,15H,5-6,8H2,1-2H3/t12-,15+/m0/s1
InChIKeyBLNYUNLIJXXTSY-SWLSCSKDSA-N
MW316.33 g/mol
LogP2.14
Rot. Bonds1

About methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (PubChem CID 3049894) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
PubChem CID3049894
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)n2c3c(c4cc(F)ccc42)CCN(C)[C@@H]31
InChIInChI=1S/C17H17FN2O3/c1-19-6-5-10-11-7-9(18)3-4-13(11)20-14(21)8-12(17(22)23-2)15(19)16(10)20/h3-4,7,12,15H,5-6,8H2,1-2H3/t12-,15+/m0/s1
InChIKeyBLNYUNLIJXXTSY-SWLSCSKDSA-N
XLogP2.14
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The IUPAC name of methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (CID 3049894) is methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is COC(=O)[C@H]1CC(=O)n2c3c(c4cc(F)ccc42)CCN(C)[C@@H]31.
What is the InChIKey of methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The InChIKey is BLNYUNLIJXXTSY-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-19-6-5-10-11-7-9(18)3-4-13(11)20-14(21)8-12(17(22)23-2)15(19)16(10)20/h3-4,7,12,15H,5-6,8H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-12-fluoro-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is sourced from PubChem (CID 3049894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).