1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one

C22H34N2O3 — CID 110063972

IUPAC1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
SMILESCCCC(=O)N1CCCCCCCCN(C(=O)COC)c2ccccc2C1
InChIInChI=1S/C22H34N2O3/c1-3-12-21(25)23-15-10-6-4-5-7-11-16-24(22(26)18-27-2)20-14-9-8-13-19(20)17-23/h8-9,13-14H,3-7,10-12,15-18H2,1-2H3
InChIKeyKAOVGLRJKYKWJZ-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one

1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one (PubChem CID 110063972) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
PubChem CID110063972
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
SMILESCCCC(=O)N1CCCCCCCCN(C(=O)COC)c2ccccc2C1
InChIInChI=1S/C22H34N2O3/c1-3-12-21(25)23-15-10-6-4-5-7-11-16-24(22(26)18-27-2)20-14-9-8-13-19(20)17-23/h8-9,13-14H,3-7,10-12,15-18H2,1-2H3
InChIKeyKAOVGLRJKYKWJZ-UHFFFAOYSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
CID 133067363
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252
2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068448
2-methoxy-1-[11-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133066932
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
2-methoxy-1-[11-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068394
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
2-methoxy-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133070081
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one?
The IUPAC name of 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one (CID 110063972) is 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one?
The canonical SMILES for 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one is CCCC(=O)N1CCCCCCCCN(C(=O)COC)c2ccccc2C1.
What is the InChIKey of 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one?
The InChIKey is KAOVGLRJKYKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-3-12-21(25)23-15-10-6-4-5-7-11-16-24(22(26)18-27-2)20-14-9-8-13-19(20)17-23/h8-9,13-14H,3-7,10-12,15-18H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one?
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one has a molecular weight of 374.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one is sourced from PubChem (CID 110063972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).