N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide

C17H17ClN2O2 — CID 99807446

IUPACN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
SMILESCCOc1ncc(C(=O)NC[C@H]2Cc3ccccc32)cc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17-15(18)8-13(10-20-17)16(21)19-9-12-7-11-5-3-4-6-14(11)12/h3-6,8,10,12H,2,7,9H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyVZAWFXYJYITPGX-GFCCVEGCSA-N
MW316.79 g/mol
LogP3.20
Rot. Bonds5

About N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide

N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide (PubChem CID 99807446) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
PubChem CID99807446
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC NameN-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
SMILESCCOc1ncc(C(=O)NC[C@H]2Cc3ccccc32)cc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17-15(18)8-13(10-20-17)16(21)19-9-12-7-11-5-3-4-6-14(11)12/h3-6,8,10,12H,2,7,9H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyVZAWFXYJYITPGX-GFCCVEGCSA-N
XLogP3.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342
6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 61067039
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-butoxybenzamide
CID 51960739
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(ethylamino)pyridine-2-carboxamide
CID 104641687
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
CID 60811453
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dichlorobenzamide
CID 107184150
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625369
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-dichloropyridine-3-carboxamide
CID 106993314
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide
CID 66407816
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250

Frequently Asked Questions

What is the IUPAC name of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide (CID 99807446) is N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide is CCOc1ncc(C(=O)NC[C@H]2Cc3ccccc32)cc1Cl.
What is the InChIKey of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide?
The InChIKey is VZAWFXYJYITPGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-2-22-17-15(18)8-13(10-20-17)16(21)19-9-12-7-11-5-3-4-6-14(11)12/h3-6,8,10,12H,2,7,9H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide?
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 99807446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).