2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid

C18H21FN4O3 — CID 167529063

IUPAC2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid
SMILESCCC1CCCn2nc(-c3ccc(NC4CC4)nc3F)c(C(=O)O)c2O1
InChIInChI=1S/C18H21FN4O3/c1-2-11-4-3-9-23-17(26-11)14(18(24)25)15(22-23)12-7-8-13(21-16(12)19)20-10-5-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,20,21)(H,24,25)
InChIKeyIFEJGKPBNOGCFP-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.31
Rot. Bonds5

About 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid

2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid (PubChem CID 167529063) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid
PubChem CID167529063
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid
SMILESCCC1CCCn2nc(-c3ccc(NC4CC4)nc3F)c(C(=O)O)c2O1
InChIInChI=1S/C18H21FN4O3/c1-2-11-4-3-9-23-17(26-11)14(18(24)25)15(22-23)12-7-8-13(21-16(12)19)20-10-5-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,20,21)(H,24,25)
InChIKeyIFEJGKPBNOGCFP-UHFFFAOYSA-N
XLogP3.31
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylate
CID 166937059
2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
CID 166939900
ethyl 2-[2-fluoro-6-(propan-2-ylamino)-3-pyridinyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939978
N-cyclopropyl-6-fluoro-5-[4-methylsulfanyl-1-(oxetan-3-yl)pyrazol-3-yl]pyridin-2-amine
CID 167271296
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-[6-(cyclopropylamino)-3-fluoro-2-pyridinyl]piperazine-1-carboxylic acid
CID 19102745
N-cyclopropyl-6-fluoro-5-propan-2-ylpyridin-2-amine
CID 165166462
N-(4-ethylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 63540704
N-cyclopropyl-5-(1-cyclopropyl-4-propan-2-ylpyrazol-5-yl)-6-fluoropyridin-2-amine
CID 166511085
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215667
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846866
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid?
The IUPAC name of 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid (CID 167529063) is 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid.
What is the SMILES notation for 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid?
The canonical SMILES for 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid is CCC1CCCn2nc(-c3ccc(NC4CC4)nc3F)c(C(=O)O)c2O1.
What is the InChIKey of 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid?
The InChIKey is IFEJGKPBNOGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-2-11-4-3-9-23-17(26-11)14(18(24)25)15(22-23)12-7-8-13(21-16(12)19)20-10-5-6-10/h7-8,10-11H,2-6,9H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid?
2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-5-ethyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxylic acid is sourced from PubChem (CID 167529063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).