(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

C18H16F2N4O4 — CID 67988869

IUPAC(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
SMILESCN1C(=O)CC(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12
InChIInChI=1S/C18H16F2N4O4/c1-23-11-3-2-10-9(16(11)18(19,20)7-15(23)25)6-12-13(28-17(26)24(10)12)8-21-14-4-5-27-22-14/h2-5,12-13H,6-8H2,1H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyJNXWHLBABDAXPU-STQMWFEESA-N
MW390.35 g/mol
LogP2.49
Rot. Bonds3

About (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

(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 (PubChem CID 67988869) has the molecular formula C18H16F2N4O4 and a molecular weight of 390.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67988869
Molecular FormulaC18H16F2N4O4
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name(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
SMILESCN1C(=O)CC(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12
InChIInChI=1S/C18H16F2N4O4/c1-23-11-3-2-10-9(16(11)18(19,20)7-15(23)25)6-12-13(28-17(26)24(10)12)8-21-14-4-5-27-22-14/h2-5,12-13H,6-8H2,1H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyJNXWHLBABDAXPU-STQMWFEESA-N
XLogP2.49
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)CC(F)(F)c2c1ccc1c2C[C@H]2[C@H](CNc3ccon3)OC(=O)N12.
What is the InChIKey of (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?
The InChIKey is JNXWHLBABDAXPU-STQMWFEESA-N. The full InChI is InChI=1S/C18H16F2N4O4/c1-23-11-3-2-10-9(16(11)18(19,20)7-15(23)25)6-12-13(28-17(26)24(10)12)8-21-14-4-5-27-22-14/h2-5,12-13H,6-8H2,1H3,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67988869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).