(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C21H18N8O3 — CID 71681544

IUPAC(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ccnn5)nc4)ccc3N12
InChIInChI=1S/C21H18N8O3/c30-21-29-17-4-2-14(15-1-3-16(22-10-15)11-27-7-5-23-25-27)9-19(17)31-13-18(29)20(32-21)12-28-8-6-24-26-28/h1-10,18,20H,11-13H2/t18-,20-/m0/s1
InChIKeyVSWIRCHZYJFEGR-ICSRJNTNSA-N
MW430.43 g/mol
LogP1.77
Rot. Bonds5

About (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71681544) has the molecular formula C21H18N8O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71681544
Molecular FormulaC21H18N8O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ccnn5)nc4)ccc3N12
InChIInChI=1S/C21H18N8O3/c30-21-29-17-4-2-14(15-1-3-16(22-10-15)11-27-7-5-23-25-27)9-19(17)31-13-18(29)20(32-21)12-28-8-6-24-26-28/h1-10,18,20H,11-13H2/t18-,20-/m0/s1
InChIKeyVSWIRCHZYJFEGR-ICSRJNTNSA-N
XLogP1.77
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one 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

5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
CID 78128507
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241328
(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987078
(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601236
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
CID 56648020
[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 71601821
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601239
(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 163986939
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380
7-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 78128682
4-[[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
CID 76900994

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71681544) is (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ccnn5)nc4)ccc3N12.
What is the InChIKey of (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is VSWIRCHZYJFEGR-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H18N8O3/c30-21-29-17-4-2-14(15-1-3-16(22-10-15)11-27-7-5-23-25-27)9-19(17)31-13-18(29)20(32-21)12-28-8-6-24-26-28/h1-10,18,20H,11-13H2/t18-,20-/m0/s1.
What are the key properties of (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 430.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(triazol-1-ylmethyl)-7-[6-(triazol-1-ylmethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71681544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).