(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione

C14H12F2N2O4 — CID 67987067

IUPAC(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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](CO)OC(=O)N12
InChIInChI=1S/C14H12F2N2O4/c1-17-8-3-2-7-6(11(8)14(15,16)12(17)20)4-9-10(5-19)22-13(21)18(7)9/h2-3,9-10,19H,4-5H2,1H3/t9-,10-/m0/s1
InChIKeyOKGLXDSUMIUADP-UWVGGRQHSA-N
MW310.26 g/mol
LogP1.00
Rot. Bonds1

About (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione

(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 67987067) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
PubChem CID67987067
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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](CO)OC(=O)N12
InChIInChI=1S/C14H12F2N2O4/c1-17-8-3-2-7-6(11(8)14(15,16)12(17)20)4-9-10(5-19)22-13(21)18(7)9/h2-3,9-10,19H,4-5H2,1H3/t9-,10-/m0/s1
InChIKeyOKGLXDSUMIUADP-UWVGGRQHSA-N
XLogP1.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione (CID 67987067) is (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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](CO)OC(=O)N12.
What is the InChIKey of (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 OKGLXDSUMIUADP-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-17-8-3-2-7-6(11(8)14(15,16)12(17)20)4-9-10(5-19)22-13(21)18(7)9/h2-3,9-10,19H,4-5H2,1H3/t9-,10-/m0/s1.
What are the key properties of (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione?
(13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 310.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-3,3-difluoro-13-(hydroxymethyl)-5-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 67987067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).