17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C24H32N2O3 — CID 110069684

IUPAC17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1ccccc1C)C2
InChIInChI=1S/C24H32N2O3/c1-3-28-22-13-9-12-21-17-26(16-20-11-6-5-10-19(20)2)18-23(27)25-14-7-4-8-15-29-24(21)22/h5-6,9-13H,3-4,7-8,14-18H2,1-2H3,(H,25,27)
InChIKeyZAVLYGADMYQEQV-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.07
Rot. Bonds4

About 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110069684) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

Compound Name17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
PubChem CID110069684
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1ccccc1C)C2
InChIInChI=1S/C24H32N2O3/c1-3-28-22-13-9-12-21-17-26(16-20-11-6-5-10-19(20)2)18-23(27)25-14-7-4-8-15-29-24(21)22/h5-6,9-13H,3-4,7-8,14-18H2,1-2H3,(H,25,27)
InChIKeyZAVLYGADMYQEQV-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

17-ethoxy-11-[(6-methyl-2-pyridinyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110069732
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
11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 110069582
17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110069855
11-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 110069633
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
2-[11-[(2,4-dimethylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069649
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide
CID 110067693
8-ethoxy-4H-chromen-3-one
CID 82604473
3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068577
2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069659
5-[(2-ethoxyphenyl)methyl]-4-phenyl-1,5-diazecan-2-one
CID 110200141

Frequently Asked Questions

What is the IUPAC name of 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The IUPAC name of 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110069684) is 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.
What is the SMILES notation for 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The canonical SMILES for 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CCOc1cccc2c1OCCCCCNC(=O)CN(Cc1ccccc1C)C2.
What is the InChIKey of 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The InChIKey is ZAVLYGADMYQEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-28-22-13-9-12-21-17-26(16-20-11-6-5-10-19(20)2)18-23(27)25-14-7-4-8-15-29-24(21)22/h5-6,9-13H,3-4,7-8,14-18H2,1-2H3,(H,25,27).
What are the key properties of 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 396.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethoxy-11-[(2-methylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110069684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).