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

C18H17F2N3O4 — CID 154994509

IUPAC4-[6-(2,2-difluoropyrrolidine-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(F)F)[nH]c32)cc1
InChIInChI=1S/C18H17F2N3O4/c19-18(20)6-1-7-23(18)16(24)13-10-14-15(21-13)22(8-9-27-14)12-4-2-11(3-5-12)17(25)26/h2-5,10,21H,1,6-9H2,(H,25,26)
InChIKeyZHNDMGHGEUBBKQ-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.07
Rot. Bonds3

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

4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid (PubChem CID 154994509) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
PubChem CID154994509
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name4-[6-(2,2-difluoropyrrolidine-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(F)F)[nH]c32)cc1
InChIInChI=1S/C18H17F2N3O4/c19-18(20)6-1-7-23(18)16(24)13-10-14-15(21-13)22(8-9-27-14)12-4-2-11(3-5-12)17(25)26/h2-5,10,21H,1,6-9H2,(H,25,26)
InChIKeyZHNDMGHGEUBBKQ-UHFFFAOYSA-N
XLogP3.07
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 44545193
5-Benzamido-1,6-dimethyl-3-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 68005293
5-Benzamido-6-ethyl-1-methyl-3-(2,2,2-trifluoroethoxy)pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 68005304
5-benzamido-6-ethyl-N-[(5S)-5-hydroxyheptan-2-yl]-3-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 68390511
6-methylidene-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 89134279
Tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993928
Tert-butyl 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993931
(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
CID 154994034
(5S)-2-[6-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-5-(2-ethoxyethyl)-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-one
CID 154994228
6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
CID 154994346
(3,3-Difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
CID 154994388
4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde
CID 154994397

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The IUPAC name of 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid (CID 154994509) is 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-(2,2-difluoropyrrolidine-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(F)F)[nH]c32)cc1.
What is the InChIKey of 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The InChIKey is ZHNDMGHGEUBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c19-18(20)6-1-7-23(18)16(24)13-10-14-15(21-13)22(8-9-27-14)12-4-2-11(3-5-12)17(25)26/h2-5,10,21H,1,6-9H2,(H,25,26).
What are the key properties of 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid?
4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid has a molecular weight of 377.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-difluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid is sourced from PubChem (CID 154994509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).