N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

C21H24N2O3 — CID 136526903

IUPACN-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESCc1ccc2c(c1C)OCC2NC(=O)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C21H24N2O3/c1-12-8-9-15-18(11-26-19(15)13(12)2)23-21(25)16-10-14-6-4-3-5-7-17(14)22-20(16)24/h8-10,18H,3-7,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMYJSYORWCPULEF-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.12
Rot. Bonds2

About N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (PubChem CID 136526903) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
PubChem CID136526903
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESCc1ccc2c(c1C)OCC2NC(=O)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C21H24N2O3/c1-12-8-9-15-18(11-26-19(15)13(12)2)23-21(25)16-10-14-6-4-3-5-7-17(14)22-20(16)24/h8-10,18H,3-7,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMYJSYORWCPULEF-UHFFFAOYSA-N
XLogP3.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (CID 136526903) is N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is Cc1ccc2c(c1C)OCC2NC(=O)c1cc2c([nH]c1=O)CCCCC2.
What is the InChIKey of N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The InChIKey is MYJSYORWCPULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-12-8-9-15-18(11-26-19(15)13(12)2)23-21(25)16-10-14-6-4-3-5-7-17(14)22-20(16)24/h8-10,18H,3-7,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 136526903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).