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

C21H22FN3O3 — CID 155999610

IUPAC4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCCC3(C2)CN(c2ccc(F)cc2)C(=O)CO3)ccn1
InChIInChI=1S/C21H22FN3O3/c1-15-11-16(7-9-23-15)20(27)24-10-2-8-21(13-24)14-25(19(26)12-28-21)18-5-3-17(22)4-6-18/h3-7,9,11H,2,8,10,12-14H2,1H3
InChIKeyZTWQUUVANQKVJT-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.57
Rot. Bonds2

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

4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (PubChem CID 155999610) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
PubChem CID155999610
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCCC3(C2)CN(c2ccc(F)cc2)C(=O)CO3)ccn1
InChIInChI=1S/C21H22FN3O3/c1-15-11-16(7-9-23-15)20(27)24-10-2-8-21(13-24)14-25(19(26)12-28-21)18-5-3-17(22)4-6-18/h3-7,9,11H,2,8,10,12-14H2,1H3
InChIKeyZTWQUUVANQKVJT-UHFFFAOYSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999575
8-benzoyl-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999581
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-methylpyrazole-3-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999577
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-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155986165
9-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985994
8-(2,4-difluorobenzoyl)-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999467
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
4-(4-fluorophenyl)-10-(thiophene-3-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155999673

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (CID 155999610) is 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is Cc1cc(C(=O)N2CCCC3(C2)CN(c2ccc(F)cc2)C(=O)CO3)ccn1.
What is the InChIKey of 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZTWQUUVANQKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-15-11-16(7-9-23-15)20(27)24-10-2-8-21(13-24)14-25(19(26)12-28-21)18-5-3-17(22)4-6-18/h3-7,9,11H,2,8,10,12-14H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 383.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155999610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).