4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid

C18H18FN3O4 — CID 167791863

IUPAC4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)c2cccnc2Nc2ccccc2F)C1
InChIInChI=1S/C18H18FN3O4/c19-14-5-1-2-6-15(14)21-16-13(4-3-7-20-16)17(23)22-8-9-26-11-12(10-22)18(24)25/h1-7,12H,8-11H2,(H,20,21)(H,24,25)
InChIKeyBNDVHVVPGUAMEV-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.14
Rot. Bonds4

About 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid

4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 167791863) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID167791863
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)c2cccnc2Nc2ccccc2F)C1
InChIInChI=1S/C18H18FN3O4/c19-14-5-1-2-6-15(14)21-16-13(4-3-7-20-16)17(23)22-8-9-26-11-12(10-22)18(24)25/h1-7,12H,8-11H2,(H,20,21)(H,24,25)
InChIKeyBNDVHVVPGUAMEV-UHFFFAOYSA-N
XLogP2.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid 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

4-[2-(2-fluoroanilino)pyridine-3-carbonyl]morpholine-2-carboxamide
CID 49418096
4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-N-methylmorpholine-2-carboxamide
CID 126787902
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluoroanilino)-3-pyridinyl]methanone;dihydrochloride
CID 119409230
[2-(2-fluoroanilino)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487525
[2-(2-fluoroanilino)-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 78814549
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(2-fluoroanilino)-3-pyridinyl]methanone
CID 134008458
1-[2-(2-fluoroanilino)pyridine-3-carbonyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112803662
(2-anilino-3-pyridinyl)-morpholin-4-ylmethanone
CID 1440870
[1-[2-(2-fluoroanilino)pyridine-3-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836688
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2-fluoroanilino)-3-pyridinyl]methanone
CID 119516715
[2-(2-fluoroanilino)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119542627
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid (CID 167791863) is 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid is O=C(O)C1COCCN(C(=O)c2cccnc2Nc2ccccc2F)C1.
What is the InChIKey of 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is BNDVHVVPGUAMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-14-5-1-2-6-15(14)21-16-13(4-3-7-20-16)17(23)22-8-9-26-11-12(10-22)18(24)25/h1-7,12H,8-11H2,(H,20,21)(H,24,25).
What are the key properties of 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid?
4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 359.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)pyridine-3-carbonyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 167791863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).