4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

C19H21FN4O3 — CID 155999577

IUPAC4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCn1nccc1C(=O)N1CCCC2(C1)CN(c1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C19H21FN4O3/c1-22-16(7-9-21-22)18(26)23-10-2-8-19(12-23)13-24(17(25)11-27-19)15-5-3-14(20)4-6-15/h3-7,9H,2,8,10-13H2,1H3
InChIKeyKJBWUDKWSHBVNO-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.60
Rot. Bonds2

About 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (PubChem CID 155999577) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
PubChem CID155999577
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCn1nccc1C(=O)N1CCCC2(C1)CN(c1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C19H21FN4O3/c1-22-16(7-9-21-22)18(26)23-10-2-8-19(12-23)13-24(17(25)11-27-19)15-5-3-14(20)4-6-15/h3-7,9H,2,8,10-13H2,1H3
InChIKeyKJBWUDKWSHBVNO-UHFFFAOYSA-N
XLogP1.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999575
4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999610
8-benzoyl-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999581
4-(4-fluorophenyl)-8-(pyridine-2-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999580
8-(2,2-dimethylpropanoyl)-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155986175
4-(4-fluorophenyl)-8-(2-methoxybenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999569
4-(4-fluorophenyl)-8-(5-hydroxypyridine-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999615
4-(4-fluorophenyl)-8-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155986165
4-(4-fluorophenyl)-8-[2-(2-methoxyethoxy)acetyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999595
8-(2,4-difluorobenzoyl)-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999467
8-[2-(4-fluorophenyl)acetyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999479
4-(4-fluorophenyl)-8-(2-phenoxyacetyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999582

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (CID 155999577) is 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is Cn1nccc1C(=O)N1CCCC2(C1)CN(c1ccc(F)cc1)C(=O)CO2.
What is the InChIKey of 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KJBWUDKWSHBVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-22-16(7-9-21-22)18(26)23-10-2-8-19(12-23)13-24(17(25)11-27-19)15-5-3-14(20)4-6-15/h3-7,9H,2,8,10-13H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.40 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(2-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155999577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).