(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

C17H14F2N4O4 — CID 67988881

IUPAC(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
SMILESCN1C(=O)C(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12
InChIInChI=1S/C17H14F2N4O4/c1-22-10-3-2-9-8(14(10)17(18,19)15(22)24)6-11-12(27-16(25)23(9)11)7-20-13-4-5-26-21-13/h2-5,11-12H,6-7H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyYTJYKXXYWMMGCC-RYUDHWBXSA-N
MW376.32 g/mol
LogP2.10
Rot. Bonds3

About (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

(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 (PubChem CID 67988881) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67988881
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name(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
SMILESCN1C(=O)C(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12
InChIInChI=1S/C17H14F2N4O4/c1-22-10-3-2-9-8(14(10)17(18,19)15(22)24)6-11-12(27-16(25)23(9)11)7-20-13-4-5-26-21-13/h2-5,11-12H,6-7H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyYTJYKXXYWMMGCC-RYUDHWBXSA-N
XLogP2.10
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12.
What is the InChIKey of (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?
The InChIKey is YTJYKXXYWMMGCC-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c1-22-10-3-2-9-8(14(10)17(18,19)15(22)24)6-11-12(27-16(25)23(9)11)7-20-13-4-5-26-21-13/h2-5,11-12H,6-7H2,1H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.32 g/mol, XLogP of 2.10, 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-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 is sourced from PubChem (CID 67988881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).