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

C20H21ClN2O3 — CID 127842404

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C20H21ClN2O3/c21-15-8-13-6-7-26-18(13)14(9-15)11-22-19(24)16-10-12-4-2-1-3-5-17(12)23-20(16)25/h8-10H,1-7,11H2,(H,22,24)(H,23,25)
InChIKeyZWXFVUZCOYCOAR-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.16
Rot. Bonds3

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

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (PubChem CID 127842404) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
PubChem CID127842404
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESO=C(NCc1cc(Cl)cc2c1OCC2)c1cc2c([nH]c1=O)CCCCC2
InChIInChI=1S/C20H21ClN2O3/c21-15-8-13-6-7-26-18(13)14(9-15)11-22-19(24)16-10-12-4-2-1-3-5-17(12)23-20(16)25/h8-10H,1-7,11H2,(H,22,24)(H,23,25)
InChIKeyZWXFVUZCOYCOAR-UHFFFAOYSA-N
XLogP3.16
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (CID 127842404) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is O=C(NCc1cc(Cl)cc2c1OCC2)c1cc2c([nH]c1=O)CCCCC2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The InChIKey is ZWXFVUZCOYCOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-15-8-13-6-7-26-18(13)14(9-15)11-22-19(24)16-10-12-4-2-1-3-5-17(12)23-20(16)25/h8-10H,1-7,11H2,(H,22,24)(H,23,25).
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 127842404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).