8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C22H21ClN2O5 — CID 20907371

IUPAC8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OCC3)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-28-16-5-3-13(11-18(16)29-2)7-8-24-22(27)14-12-25-9-10-30-17-6-4-15(23)19(20(17)25)21(14)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyJCEXJTPNOPSLHI-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.04
Rot. Bonds6

About 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907371) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID20907371
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OCC3)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-28-16-5-3-13(11-18(16)29-2)7-8-24-22(27)14-12-25-9-10-30-17-6-4-15(23)19(20(17)25)21(14)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyJCEXJTPNOPSLHI-UHFFFAOYSA-N
XLogP3.04
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916435
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691269

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907371) is 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is COc1ccc(CCNC(=O)c2cn3c4c(ccc(Cl)c4c2=O)OCC3)cc1OC.
What is the InChIKey of 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is JCEXJTPNOPSLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-28-16-5-3-13(11-18(16)29-2)7-8-24-22(27)14-12-25-9-10-30-17-6-4-15(23)19(20(17)25)21(14)26/h3-6,11-12H,7-10H2,1-2H3,(H,24,27).
What are the key properties of 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 428.87 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).