1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C24H32N2O2 — CID 133067882

IUPAC1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCOc1ccc(CN2CCCCCCN(C(C)=O)c3ccccc3C2)cc1
InChIInChI=1S/C24H32N2O2/c1-3-28-23-14-12-21(13-15-23)18-25-16-8-4-5-9-17-26(20(2)27)24-11-7-6-10-22(24)19-25/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3
InChIKeySETSPSCMPZSSIB-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.01
Rot. Bonds4

About 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133067882) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133067882
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCCOc1ccc(CN2CCCCCCN(C(C)=O)c3ccccc3C2)cc1
InChIInChI=1S/C24H32N2O2/c1-3-28-23-14-12-21(13-15-23)18-25-16-8-4-5-9-17-26(20(2)27)24-11-7-6-10-22(24)19-25/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3
InChIKeySETSPSCMPZSSIB-UHFFFAOYSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133066302
10-[(4-methoxyphenyl)methyl]-2-(2-phenoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 155994018
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(4-chlorophenoxy)ethanone
CID 110073499
[9-[(2-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-(3-methoxyphenyl)methanone
CID 110065038
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
[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-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
1-[2-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]acetyl]piperidine-4-carboxamide
CID 133065946
2,3-dihydroindol-1-yl-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 38106377

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133067882) is 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CCOc1ccc(CN2CCCCCCN(C(C)=O)c3ccccc3C2)cc1.
What is the InChIKey of 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is SETSPSCMPZSSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-3-28-23-14-12-21(13-15-23)18-25-16-8-4-5-9-17-26(20(2)27)24-11-7-6-10-22(24)19-25/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3.
What are the key properties of 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 380.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133067882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).