methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

C19H22F4N2O3 — CID 118550909

IUPACmethyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@]3(F)C2(OC)C1
InChIInChI=1S/C19H22F4N2O3/c1-27-16(26)11-5-6-25-15-7-12(19(21,22)23)3-4-13(15)14-9-24-10-17(14,20)18(25,8-11)28-2/h3-4,7,11,14,24H,5-6,8-10H2,1-2H3/t11?,14?,17-,18?/m1/s1
InChIKeyKUNJBGRYQBHMRI-OCYJAMAZSA-N
MW402.39 g/mol
LogP2.85
Rot. Bonds2

About methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (PubChem CID 118550909) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
PubChem CID118550909
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Namemethyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@]3(F)C2(OC)C1
InChIInChI=1S/C19H22F4N2O3/c1-27-16(26)11-5-6-25-15-7-12(19(21,22)23)3-4-13(15)14-9-24-10-17(14,20)18(25,8-11)28-2/h3-4,7,11,14,24H,5-6,8-10H2,1-2H3/t11?,14?,17-,18?/m1/s1
InChIKeyKUNJBGRYQBHMRI-OCYJAMAZSA-N
XLogP2.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The IUPAC name of methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (CID 118550909) is methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.
What is the SMILES notation for methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The canonical SMILES for methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is COC(=O)C1CCN2c3cc(C(F)(F)F)ccc3C3CNC[C@]3(F)C2(OC)C1.
What is the InChIKey of methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The InChIKey is KUNJBGRYQBHMRI-OCYJAMAZSA-N. The full InChI is InChI=1S/C19H22F4N2O3/c1-27-16(26)11-5-6-25-15-7-12(19(21,22)23)3-4-13(15)14-9-24-10-17(14,20)18(25,8-11)28-2/h3-4,7,11,14,24H,5-6,8-10H2,1-2H3/t11?,14?,17-,18?/m1/s1.
What are the key properties of methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate has a molecular weight of 402.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-fluoro-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is sourced from PubChem (CID 118550909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).