3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one

C23H34N4O2 — CID 155994956

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
SMILESCc1nc(C)n(CCC(=O)N2CCCCCCCc3ccccc3OCCC2)n1
InChIInChI=1S/C23H34N4O2/c1-19-24-20(2)27(25-19)17-14-23(28)26-15-9-5-3-4-6-11-21-12-7-8-13-22(21)29-18-10-16-26/h7-8,12-13H,3-6,9-11,14-18H2,1-2H3
InChIKeyJZAJBULUOZRYGP-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.09
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one (PubChem CID 155994956) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
PubChem CID155994956
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
SMILESCc1nc(C)n(CCC(=O)N2CCCCCCCc3ccccc3OCCC2)n1
InChIInChI=1S/C23H34N4O2/c1-19-24-20(2)27(25-19)17-14-23(28)26-15-9-5-3-4-6-11-21-12-7-8-13-22(21)29-18-10-16-26/h7-8,12-13H,3-6,9-11,14-18H2,1-2H3
InChIKeyJZAJBULUOZRYGP-UHFFFAOYSA-N
XLogP4.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one with MolForge

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Related Compounds

1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
CID 155994973
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069023
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
CID 110064527
1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 155994981
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
1-[2-acetyl-15-(morpholin-4-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 133072138
12-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
CID 110072116
1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071322
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one (CID 155994956) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one is Cc1nc(C)n(CCC(=O)N2CCCCCCCc3ccccc3OCCC2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one?
The InChIKey is JZAJBULUOZRYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-19-24-20(2)27(25-19)17-14-23(28)26-15-9-5-3-4-6-11-21-12-7-8-13-22(21)29-18-10-16-26/h7-8,12-13H,3-6,9-11,14-18H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one is sourced from PubChem (CID 155994956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).