1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone

C32H40N2O4 — CID 110069205

IUPAC1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone
SMILESCCOc1cccc2c1OCCCCCN(C(=O)Cc1ccccc1OC)CCN(Cc1ccccc1)C2
InChIInChI=1S/C32H40N2O4/c1-3-37-30-18-12-16-28-25-33(24-26-13-6-4-7-14-26)20-21-34(19-10-5-11-22-38-32(28)30)31(35)23-27-15-8-9-17-29(27)36-2/h4,6-9,12-18H,3,5,10-11,19-25H2,1-2H3
InChIKeyLISVMMQIUARJKN-UHFFFAOYSA-N
MW516.68 g/mol
LogP5.73
Rot. Bonds7

About 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone

1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone (PubChem CID 110069205) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone
PubChem CID110069205
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone
SMILESCCOc1cccc2c1OCCCCCN(C(=O)Cc1ccccc1OC)CCN(Cc1ccccc1)C2
InChIInChI=1S/C32H40N2O4/c1-3-37-30-18-12-16-28-25-33(24-26-13-6-4-7-14-26)20-21-34(19-10-5-11-22-38-32(28)30)31(35)23-27-15-8-9-17-29(27)36-2/h4,6-9,12-18H,3,5,10-11,19-25H2,1-2H3
InChIKeyLISVMMQIUARJKN-UHFFFAOYSA-N
XLogP5.73
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110069162
1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110069169
17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110069684
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
5-[(1-benzylimidazol-2-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 171907837
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110069725
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 154133662
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375

Frequently Asked Questions

What is the IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone (CID 110069205) is 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone is CCOc1cccc2c1OCCCCCN(C(=O)Cc1ccccc1OC)CCN(Cc1ccccc1)C2.
What is the InChIKey of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone?
The InChIKey is LISVMMQIUARJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-3-37-30-18-12-16-28-25-33(24-26-13-6-4-7-14-26)20-21-34(19-10-5-11-22-38-32(28)30)31(35)23-27-15-8-9-17-29(27)36-2/h4,6-9,12-18H,3,5,10-11,19-25H2,1-2H3.
What are the key properties of 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone?
1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone has a molecular weight of 516.68 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 110069205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).