2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid

C18H18IN3O4 — CID 154994306

IUPAC2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC4)[nH]c32)cc1I
InChIInChI=1S/C18H18IN3O4/c19-13-9-11(3-4-12(13)18(24)25)22-7-8-26-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2,(H,24,25)
InChIKeyCVSDRGAYMQKHSB-UHFFFAOYSA-N
MW467.26 g/mol
LogP3.08
Rot. Bonds3

About 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid

2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid (PubChem CID 154994306) has the molecular formula C18H18IN3O4 and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
PubChem CID154994306
Molecular FormulaC18H18IN3O4
Molecular Weight467.26 g/mol
Exact Mass467.03
IUPAC Name2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC4)[nH]c32)cc1I
InChIInChI=1S/C18H18IN3O4/c19-13-9-11(3-4-12(13)18(24)25)22-7-8-26-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2,(H,24,25)
InChIKeyCVSDRGAYMQKHSB-UHFFFAOYSA-N
XLogP3.08
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-indol-5-yl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 154994314
2-imino-N-propan-2-yl-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carboxamide
CID 154994710
N,3-dimethyl-4-[6-(piperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzamide
CID 166887026
[3-(azet-2-yl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995158
ethyl 5-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2,3-dihydrothiophene-2-carboxylate
CID 166886924
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
CID 154994272
(2Z)-2-(methylhydrazinylidene)-4-[6-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]pyridine-1-carbaldehyde
CID 154995070
[7-[3-methyl-4-(methyldiazenyl)phenyl]-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 154994240
[4-(4-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]-piperidin-1-ylmethanone
CID 154994839
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
CID 100523046
tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate
CID 154994362

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The IUPAC name of 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid (CID 154994306) is 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid.
What is the SMILES notation for 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The canonical SMILES for 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid is O=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC4)[nH]c32)cc1I.
What is the InChIKey of 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The InChIKey is CVSDRGAYMQKHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O4/c19-13-9-11(3-4-12(13)18(24)25)22-7-8-26-15-10-14(20-16(15)22)17(23)21-5-1-2-6-21/h3-4,9-10,20H,1-2,5-8H2,(H,24,25).
What are the key properties of 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid has a molecular weight of 467.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid is sourced from PubChem (CID 154994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).