(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione

C17H13F3N4O4 — CID 71064250

IUPAC(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
SMILESCN1C(=O)C(F)(F)c2c3c(cc(F)c21)N1C(=O)OC(CNc2ccon2)[C@@H]1C3
InChIInChI=1S/C17H13F3N4O4/c1-23-14-8(18)5-9-7(13(14)17(19,20)15(23)25)4-10-11(28-16(26)24(9)10)6-21-12-2-3-27-22-12/h2-3,5,10-11H,4,6H2,1H3,(H,21,22)/t10-,11?/m0/s1
InChIKeyTYIPMAFBPCXCAC-VUWPPUDQSA-N
MW394.31 g/mol
LogP2.24
Rot. Bonds3

About (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione

(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione (PubChem CID 71064250) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione.

Molecular Properties

Compound Name(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
PubChem CID71064250
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione
SMILESCN1C(=O)C(F)(F)c2c3c(cc(F)c21)N1C(=O)OC(CNc2ccon2)[C@@H]1C3
InChIInChI=1S/C17H13F3N4O4/c1-23-14-8(18)5-9-7(13(14)17(19,20)15(23)25)4-10-11(28-16(26)24(9)10)6-21-12-2-3-27-22-12/h2-3,5,10-11H,4,6H2,1H3,(H,21,22)/t10-,11?/m0/s1
InChIKeyTYIPMAFBPCXCAC-VUWPPUDQSA-N
XLogP2.24
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione?
The IUPAC name of (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione (CID 71064250) is (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione.
What is the SMILES notation for (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione?
The canonical SMILES for (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione is CN1C(=O)C(F)(F)c2c3c(cc(F)c21)N1C(=O)OC(CNc2ccon2)[C@@H]1C3.
What is the InChIKey of (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione?
The InChIKey is TYIPMAFBPCXCAC-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-23-14-8(18)5-9-7(13(14)17(19,20)15(23)25)4-10-11(28-16(26)24(9)10)6-21-12-2-3-27-22-12/h2-3,5,10-11H,4,6H2,1H3,(H,21,22)/t10-,11?/m0/s1.
What are the key properties of (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione?
(14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione has a molecular weight of 394.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-3,3,7-trifluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-triene-4,11-dione is sourced from PubChem (CID 71064250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).