1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one

C23H28FN3O2 — CID 97396357

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O2/c24-21-6-3-20(4-7-21)17-27-14-15-29-18-23(27)9-12-26(13-10-23)22(28)8-5-19-2-1-11-25-16-19/h1-4,6-7,11,16H,5,8-10,12-15,17-18H2
InChIKeyDCYNYDBEQZUALH-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.05
Rot. Bonds5

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 97396357) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID97396357
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O2/c24-21-6-3-20(4-7-21)17-27-14-15-29-18-23(27)9-12-26(13-10-23)22(28)8-5-19-2-1-11-25-16-19/h1-4,6-7,11,16H,5,8-10,12-15,17-18H2
InChIKeyDCYNYDBEQZUALH-UHFFFAOYSA-N
XLogP3.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97396364
1-[3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 136539354
[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838369
8-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97372598
1-[3-(4-fluorophenyl)propanoyl]-N-methyl-4-phenyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 23600333
1-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 97392779
6-[(4-fluorophenyl)methyl]-10-(3-phenylpropanoyl)-2-oxa-6,10-diazaspiro[4.6]undecan-7-one
CID 146066809
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[(4-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-1,7-diazaspiro[3.4]octane
CID 134079041
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-3-pyridin-3-ylpropan-1-one
CID 56884581
(3-fluorophenyl)-[1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 134078359

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one (CID 97396357) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is DCYNYDBEQZUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c24-21-6-3-20(4-7-21)17-27-14-15-29-18-23(27)9-12-26(13-10-23)22(28)8-5-19-2-1-11-25-16-19/h1-4,6-7,11,16H,5,8-10,12-15,17-18H2.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 397.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 97396357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).