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

C23H23ClN2O5 — CID 92705528

IUPAC(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)O[C@H](C)C3)c1
InChIInChI=1S/C23H23ClN2O5/c1-4-29-14-6-8-18(30-5-2)17(10-14)25-23(28)15-12-26-11-13(3)31-19-9-7-16(24)20(21(19)26)22(15)27/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyRWHKROVXEMEZIT-CYBMUJFWSA-N
MW442.90 g/mol
LogP4.49
Rot. Bonds6

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

(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 92705528) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID92705528
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)O[C@H](C)C3)c1
InChIInChI=1S/C23H23ClN2O5/c1-4-29-14-6-8-18(30-5-2)17(10-14)25-23(28)15-12-26-11-13(3)31-19-9-7-16(24)20(21(19)26)22(15)27/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyRWHKROVXEMEZIT-CYBMUJFWSA-N
XLogP4.49
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide with MolForge

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Related Compounds

8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907337
methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate
CID 92705519
8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907334
8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907419
N-(2,5-diethoxyphenyl)-2-ethoxybenzamide
CID 43000684
2,4-dichloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-fluorobenzamide
CID 24529754
N-(2,5-diethoxyphenyl)-2,5-dimethylthiophene-3-carboxamide
CID 36665080
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,5-diethoxyphenyl)acetamide
CID 38508447
(3R)-N-(2,5-diethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 857312
4-amino-2-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697401
2,4-dichloro-N-(5-chloro-2-ethoxyphenyl)benzamide
CID 4779142
N-(2,5-diethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 24564917

Frequently Asked Questions

What is the IUPAC name of (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 92705528) is (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-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 (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2cn3c4c(ccc(Cl)c4c2=O)O[C@H](C)C3)c1.
What is the InChIKey of (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is RWHKROVXEMEZIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-4-29-14-6-8-18(30-5-2)17(10-14)25-23(28)15-12-26-11-13(3)31-19-9-7-16(24)20(21(19)26)22(15)27/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,28)/t13-/m1/s1.
What are the key properties of (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-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 442.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-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 92705528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).