4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C20H22FN3O3 — CID 131659019

IUPAC4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(Cc3ccncc3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c21-17-2-1-3-18(10-17)24-14-20(27-12-19(24)25)13-23(8-9-26-15-20)11-16-4-6-22-7-5-16/h1-7,10H,8-9,11-15H2
InChIKeyNISQKVSNZCLQQV-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.86
Rot. Bonds3

About 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 131659019) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID131659019
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(Cc3ccncc3)C2)CN1c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3/c21-17-2-1-3-18(10-17)24-14-20(27-12-19(24)25)13-23(8-9-26-15-20)11-16-4-6-22-7-5-16/h1-7,10H,8-9,11-15H2
InChIKeyNISQKVSNZCLQQV-UHFFFAOYSA-N
XLogP1.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one with MolForge

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Related Compounds

4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374729
4-(3-fluorophenyl)-9-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985884
2-[(2,6-difluorophenyl)methyl]-9-(3-fluorophenyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 155986144
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374524
4-(3-fluorophenyl)-9-[(4-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985981
8-[(3,4-difluorophenyl)methyl]-4-pyridin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 155858188
(6S)-8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374598
3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131661264

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 131659019) is 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C1COC2(COCCN(Cc3ccncc3)C2)CN1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is NISQKVSNZCLQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-17-2-1-3-18(10-17)24-14-20(27-12-19(24)25)13-23(8-9-26-15-20)11-16-4-6-22-7-5-16/h1-7,10H,8-9,11-15H2.
What are the key properties of 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 371.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 131659019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).