[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone

C20H23FN4O3 — CID 172884578

IUPAC[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCOC2(CN(Cc3ccncc3F)CCCO2)C1
InChIInChI=1S/C20H23FN4O3/c21-18-12-23-6-4-17(18)13-24-7-2-9-27-20(14-24)15-25(8-10-28-20)19(26)16-3-1-5-22-11-16/h1,3-6,11-12H,2,7-10,13-15H2
InChIKeyMZIUQDSSHFECCU-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.71
Rot. Bonds3

About [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone

[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone (PubChem CID 172884578) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
PubChem CID172884578
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCOC2(CN(Cc3ccncc3F)CCCO2)C1
InChIInChI=1S/C20H23FN4O3/c21-18-12-23-6-4-17(18)13-24-7-2-9-27-20(14-24)15-25(8-10-28-20)19(26)16-3-1-5-22-11-16/h1,3-6,11-12H,2,7-10,13-15H2
InChIKeyMZIUQDSSHFECCU-UHFFFAOYSA-N
XLogP1.71
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[8-[(1-methylpyrazol-4-yl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884584
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571
[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884464
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
2-azaspiro[5.5]undecan-2-yl(pyridin-3-yl)methanone
CID 54582941
[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
CID 171318412
[2-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 131661981
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97452420
(2R)-2-[[3-(3-fluorophenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
CID 92569626
(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 172884509
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 134072870

Frequently Asked Questions

What is the IUPAC name of [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone (CID 172884578) is [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCOC2(CN(Cc3ccncc3F)CCCO2)C1.
What is the InChIKey of [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
The InChIKey is MZIUQDSSHFECCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c21-18-12-23-6-4-17(18)13-24-7-2-9-27-20(14-24)15-25(8-10-28-20)19(26)16-3-1-5-22-11-16/h1,3-6,11-12H,2,7-10,13-15H2.
What are the key properties of [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone?
[8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone has a molecular weight of 386.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-fluoro-4-pyridinyl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 172884578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).