1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C26H34N2O3 — CID 110063792

IUPAC1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCCOc1cccc(C(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)c1
InChIInChI=1S/C26H34N2O3/c1-3-31-24-15-12-14-22(19-24)26(30)27-17-10-6-4-5-7-11-18-28(21(2)29)25-16-9-8-13-23(25)20-27/h8-9,12-16,19H,3-7,10-11,17-18,20H2,1-2H3
InChIKeyLCQZNFCAVCNMMU-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.43
Rot. Bonds3

About 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 110063792) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID110063792
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCCOc1cccc(C(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)c1
InChIInChI=1S/C26H34N2O3/c1-3-31-24-15-12-14-22(19-24)26(30)27-17-10-6-4-5-7-11-18-28(21(2)29)25-16-9-8-13-23(25)20-27/h8-9,12-16,19H,3-7,10-11,17-18,20H2,1-2H3
InChIKeyLCQZNFCAVCNMMU-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
CID 110062693
1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133072491
1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
CID 133067363
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038

Frequently Asked Questions

What is the IUPAC name of 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 110063792) is 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is CCOc1cccc(C(=O)N2CCCCCCCCN(C(C)=O)c3ccccc3C2)c1.
What is the InChIKey of 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is LCQZNFCAVCNMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-3-31-24-15-12-14-22(19-24)26(30)27-17-10-6-4-5-7-11-18-28(21(2)29)25-16-9-8-13-23(25)20-27/h8-9,12-16,19H,3-7,10-11,17-18,20H2,1-2H3.
What are the key properties of 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110063792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).