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

C21H17N3O7 — CID 76900994

IUPAC4-[[(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
SMILESN#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COC(=O)CCC(=O)O)OC(=O)N32)cn1
InChIInChI=1S/C21H17N3O7/c22-8-14-3-1-13(9-23-14)12-2-4-15-17(7-12)29-10-16-18(31-21(28)24(15)16)11-30-20(27)6-5-19(25)26/h1-4,7,9,16,18H,5-6,10-11H2,(H,25,26)/t16-,18-/m0/s1
InChIKeyKBRRXZXGANDXSQ-WMZOPIPTSA-N
MW423.38 g/mol
LogP2.11
Rot. Bonds6

About 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

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 (PubChem CID 76900994) has the molecular formula C21H17N3O7 and a molecular weight of 423.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID76900994
Molecular FormulaC21H17N3O7
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name4-[[(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
SMILESN#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COC(=O)CCC(=O)O)OC(=O)N32)cn1
InChIInChI=1S/C21H17N3O7/c22-8-14-3-1-13(9-23-14)12-2-4-15-17(7-12)29-10-16-18(31-21(28)24(15)16)11-30-20(27)6-5-19(25)26/h1-4,7,9,16,18H,5-6,10-11H2,(H,25,26)/t16-,18-/m0/s1
InChIKeyKBRRXZXGANDXSQ-WMZOPIPTSA-N
XLogP2.11
TPSA139.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
CID 118486155
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
[(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)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy-butoxy-oxophosphanium
CID 118486163
[(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 dibutyl phosphate
CID 90266362
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)-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
N-acetyl-acetyloxy-N-[[(3aS)-6-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]phosphonamidic acid
CID 166826037
[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy-hydroxy-oxophosphanium
CID 118535597
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](COC(=O)CCC(=O)O)OC(=O)N32)cn1.
What is the InChIKey of 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?
The InChIKey is KBRRXZXGANDXSQ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H17N3O7/c22-8-14-3-1-13(9-23-14)12-2-4-15-17(7-12)29-10-16-18(31-21(28)24(15)16)11-30-20(27)6-5-19(25)26/h1-4,7,9,16,18H,5-6,10-11H2,(H,25,26)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76900994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).