5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide

C25H23ClN2O4 — CID 24760503

IUPAC5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(CC3(O)CCCCC3)ccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H23ClN2O4/c26-17-7-8-21-16(13-17)14-22(32-21)23(29)27-20-6-4-5-19-18(20)9-12-28(24(19)30)15-25(31)10-2-1-3-11-25/h4-9,12-14,31H,1-3,10-11,15H2,(H,27,29)
InChIKeyKGKVGABSKMMNKT-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.35
Rot. Bonds4

About 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 24760503) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide
PubChem CID24760503
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc2c(=O)n(CC3(O)CCCCC3)ccc12)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H23ClN2O4/c26-17-7-8-21-16(13-17)14-22(32-21)23(29)27-20-6-4-5-19-18(20)9-12-28(24(19)30)15-25(31)10-2-1-3-11-25/h4-9,12-14,31H,1-3,10-11,15H2,(H,27,29)
InChIKeyKGKVGABSKMMNKT-UHFFFAOYSA-N
XLogP5.35
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide (CID 24760503) is 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide is O=C(Nc1cccc2c(=O)n(CC3(O)CCCCC3)ccc12)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is KGKVGABSKMMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-17-7-8-21-16(13-17)14-22(32-21)23(29)27-20-6-4-5-19-18(20)9-12-28(24(19)30)15-25(31)10-2-1-3-11-25/h4-9,12-14,31H,1-3,10-11,15H2,(H,27,29).
What are the key properties of 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide?
5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(1-hydroxycyclohexyl)methyl]-1-oxoisoquinolin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24760503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).