(13S,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 67988782

IUPAC(13S,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)O[C@@H](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-QWRGUYRKSA-N
MW394.31 g/mol
LogP2.24
Rot. Bonds3

About (13S,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

(13S,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 67988782) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is (13S,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(13S,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 CID67988782
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name(13S,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)O[C@@H](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-QWRGUYRKSA-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 (13S,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-1-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969879
(3S,3aS)-7-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-6-(4-oxo-2,3-dihydropyridin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969883
(13S,14S)-7-fluoro-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 67988781
(14S,15S)-3,3,8-trifluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67988866
(14S,15S)-8-fluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67988868
(14S,15S)-3,3-difluoro-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-5,12-dione
CID 67988869
(13S,14S)-3,3-difluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 67988881
(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
(14S)-3,3-difluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methyl]-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 71064385
3-(4,4-difluoro-1,5-dimethyl-2-oxo-3H-quinolin-6-yl)-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one;molecular hydrogen
CID 145471032
(13Z)-3,3-difluoro-5-methyl-13-[(1,2-oxazol-3-ylamino)methylidene]-12-oxa-5,10-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 163825100
(5S)-3-(7-fluoro-1,4-dimethyl-2-oxo-3H-indol-5-yl)-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 145470987

Frequently Asked Questions

What is the IUPAC name of (13S,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 (13S,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 67988782) is (13S,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 (13S,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 (13S,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)O[C@@H](CNc2ccon2)[C@@H]1C3.
What is the InChIKey of (13S,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-QWRGUYRKSA-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 (13S,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?
(13S,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 (13S,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 67988782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).