8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C17H23FN4O4 — CID 131685128

IUPAC8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(N2CC3(COCCN(C(=O)C4(F)CCC4)C3)OCC2=O)cn1
InChIInChI=1S/C17H23FN4O4/c1-20-8-13(7-19-20)22-11-16(26-9-14(22)23)10-21(5-6-25-12-16)15(24)17(18)3-2-4-17/h7-8H,2-6,9-12H2,1H3
InChIKeyVLBAWEFRIWUOKN-UHFFFAOYSA-N
MW366.39 g/mol
LogP0.27
Rot. Bonds2

About 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 131685128) has the molecular formula C17H23FN4O4 and a molecular weight of 366.39 g/mol. Its IUPAC name is 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID131685128
Molecular FormulaC17H23FN4O4
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCn1cc(N2CC3(COCCN(C(=O)C4(F)CCC4)C3)OCC2=O)cn1
InChIInChI=1S/C17H23FN4O4/c1-20-8-13(7-19-20)22-11-16(26-9-14(22)23)10-21(5-6-25-12-16)15(24)17(18)3-2-4-17/h7-8H,2-6,9-12H2,1H3
InChIKeyVLBAWEFRIWUOKN-UHFFFAOYSA-N
XLogP0.27
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-methylpyrazol-4-yl)-8-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685265
2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131679945
8-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 133139681
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
N-[2-[4-(1-methylpyrazol-4-yl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]acetamide
CID 97471491
5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565214
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
4-phenyl-8-(pyrrolidine-1-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118739369
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
4-(1-methylpyrazol-4-yl)-9-(pyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451125
8-[2-(dimethylamino)acetyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077933

Frequently Asked Questions

What is the IUPAC name of 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 131685128) is 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cn1cc(N2CC3(COCCN(C(=O)C4(F)CCC4)C3)OCC2=O)cn1.
What is the InChIKey of 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is VLBAWEFRIWUOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4/c1-20-8-13(7-19-20)22-11-16(26-9-14(22)23)10-21(5-6-25-12-16)15(24)17(18)3-2-4-17/h7-8H,2-6,9-12H2,1H3.
What are the key properties of 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 366.39 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 131685128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).