[(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

C21H21N3O6P+ — CID 118486163

IUPAC[(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
SMILESCCCCO[P+](=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H21N3O6P/c1-2-3-8-28-31(26)29-13-20-18-12-27-19-9-14(15-4-6-16(10-22)23-11-15)5-7-17(19)24(18)21(25)30-20/h4-7,9,11,18,20H,2-3,8,12-13H2,1H3/q+1/t18-,20-/m0/s1
InChIKeyFRCMRVHOUPOJBC-ICSRJNTNSA-N
MW442.39 g/mol
LogP4.20
Rot. Bonds8

About [(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

[(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 (PubChem CID 118486163) has the molecular formula C21H21N3O6P+ and a molecular weight of 442.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118486163
Molecular FormulaC21H21N3O6P+
Molecular Weight442.39 g/mol
Exact Mass442.12
IUPAC Name[(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
SMILESCCCCO[P+](=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C21H21N3O6P/c1-2-3-8-28-31(26)29-13-20-18-12-27-19-9-14(15-4-6-16(10-22)23-11-15)5-7-17(19)24(18)21(25)30-20/h4-7,9,11,18,20H,2-3,8,12-13H2,1H3/q+1/t18-,20-/m0/s1
InChIKeyFRCMRVHOUPOJBC-ICSRJNTNSA-N
XLogP4.20
TPSA110.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
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
[(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
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
N-[[(3S,3aS)-7-(5-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648023
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)-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
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
(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
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 123149272

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCO[P+](=O)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is FRCMRVHOUPOJBC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H21N3O6P/c1-2-3-8-28-31(26)29-13-20-18-12-27-19-9-14(15-4-6-16(10-22)23-11-15)5-7-17(19)24(18)21(25)30-20/h4-7,9,11,18,20H,2-3,8,12-13H2,1H3/q+1/t18-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118486163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).