1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one

C25H32N2O3 — CID 133067363

IUPAC1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
SMILESCCCC(=O)N1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1
InChIInChI=1S/C25H32N2O3/c1-3-11-24(28)26-16-8-4-5-9-17-27(23-15-7-6-12-21(23)19-26)25(29)20-13-10-14-22(18-20)30-2/h6-7,10,12-15,18H,3-5,8-9,11,16-17,19H2,1-2H3
InChIKeyOYLORXRZSMYZBF-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.04
Rot. Bonds4

About 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one

1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one (PubChem CID 133067363) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
PubChem CID133067363
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
SMILESCCCC(=O)N1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1
InChIInChI=1S/C25H32N2O3/c1-3-11-24(28)26-16-8-4-5-9-17-27(23-15-7-6-12-21(23)19-26)25(29)20-13-10-14-22(18-20)30-2/h6-7,10,12-15,18H,3-5,8-9,11,16-17,19H2,1-2H3
InChIKeyOYLORXRZSMYZBF-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
[9-[(3,4-dimethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 133068036
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
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
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109057134
cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
CID 110062693
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxyphenyl)methanone
CID 110715186
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one?
The IUPAC name of 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one (CID 133067363) is 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one.
What is the SMILES notation for 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one?
The canonical SMILES for 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one is CCCC(=O)N1CCCCCCN(C(=O)c2cccc(OC)c2)c2ccccc2C1.
What is the InChIKey of 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one?
The InChIKey is OYLORXRZSMYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-11-24(28)26-16-8-4-5-9-17-27(23-15-7-6-12-21(23)19-26)25(29)20-13-10-14-22(18-20)30-2/h6-7,10,12-15,18H,3-5,8-9,11,16-17,19H2,1-2H3.
What are the key properties of 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one?
1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one has a molecular weight of 408.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one is sourced from PubChem (CID 133067363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).