(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N4O6 — CID 155835494

IUPAC(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCOC2(COCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O4.C2HF3O2/c1-14-16(10-20-26-14)17(23)22-6-8-25-18(12-22)11-21(5-7-24-13-18)15-3-2-4-19-9-15;3-2(4,5)1(6)7/h2-4,9-10H,5-8,11-13H2,1H3;(H,6,7)
InChIKeyDBOHTQPYZROZMC-UHFFFAOYSA-N
MW472.42 g/mol
LogP1.76
Rot. Bonds2

About (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid

(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835494) has the molecular formula C20H23F3N4O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835494
Molecular FormulaC20H23F3N4O6
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC Name(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1oncc1C(=O)N1CCOC2(COCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O4.C2HF3O2/c1-14-16(10-20-26-14)17(23)22-6-8-25-18(12-22)11-21(5-7-24-13-18)15-3-2-4-19-9-15;3-2(4,5)1(6)7/h2-4,9-10H,5-8,11-13H2,1H3;(H,6,7)
InChIKeyDBOHTQPYZROZMC-UHFFFAOYSA-N
XLogP1.76
TPSA118.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1,2-oxazol-5-yl-(8-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 134074179
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
4-pyridin-3-yl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072944
pyrazin-2-yl-(11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853029
furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745048
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589
(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837685
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692935
(1-methylpyrrol-2-yl)-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131656576
9-(5-methyl-1,2-oxazole-4-carbonyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 134075107
(5-methyl-1,2-oxazol-4-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452469

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835494) is (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1oncc1C(=O)N1CCOC2(COCCN(c3cccnc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DBOHTQPYZROZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.C2HF3O2/c1-14-16(10-20-26-14)17(23)22-6-8-25-18(12-22)11-21(5-7-24-13-18)15-3-2-4-19-9-15;3-2(4,5)1(6)7/h2-4,9-10H,5-8,11-13H2,1H3;(H,6,7).
What are the key properties of (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).