6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

C15H14F2N4O5 — CID 140510425

IUPAC6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(F)c(F)c3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H14F2N4O5/c1-15(25)12(23)7(4-22)26-14(15)21-3-5-8-6(20-21)2-18-19-13(24)9(8)11(17)10(5)16/h2-3,7,12,14,22-23,25H,4H2,1H3,(H,19,24)/t7-,12-,14-,15-/m1/s1
InChIKeyIXCQLSYOGZROQX-FSBYYBCWSA-N
MW368.30 g/mol
LogP-0.45
Rot. Bonds2

About 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (PubChem CID 140510425) has the molecular formula C15H14F2N4O5 and a molecular weight of 368.30 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
PubChem CID140510425
Molecular FormulaC15H14F2N4O5
Molecular Weight368.30 g/mol
Exact Mass368.09
IUPAC Name6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(F)c(F)c3c(=O)[nH]ncc(n1)c23
InChIInChI=1S/C15H14F2N4O5/c1-15(25)12(23)7(4-22)26-14(15)21-3-5-8-6(20-21)2-18-19-13(24)9(8)11(17)10(5)16/h2-3,7,12,14,22-23,25H,4H2,1H3,(H,19,24)/t7-,12-,14-,15-/m1/s1
InChIKeyIXCQLSYOGZROQX-FSBYYBCWSA-N
XLogP-0.45
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The IUPAC name of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (CID 140510425) is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.
What is the SMILES notation for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The canonical SMILES for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(F)c(F)c3c(=O)[nH]ncc(n1)c23.
What is the InChIKey of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The InChIKey is IXCQLSYOGZROQX-FSBYYBCWSA-N. The full InChI is InChI=1S/C15H14F2N4O5/c1-15(25)12(23)7(4-22)26-14(15)21-3-5-8-6(20-21)2-18-19-13(24)9(8)11(17)10(5)16/h2-3,7,12,14,22-23,25H,4H2,1H3,(H,19,24)/t7-,12-,14-,15-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one has a molecular weight of 368.30 g/mol, XLogP of -0.45, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2,3-difluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is sourced from PubChem (CID 140510425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).