6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide

C17H20N2O4 — CID 95122255

IUPAC6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)N[C@H]3CCCCNC3=O)oc2c1
InChIInChI=1S/C17H20N2O4/c1-10-12-7-6-11(22-2)9-14(12)23-15(10)17(21)19-13-5-3-4-8-18-16(13)20/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyYXBVNBWFDDNTRA-ZDUSSCGKSA-N
MW316.36 g/mol
LogP2.15
Rot. Bonds3

About 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide

6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 95122255) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID95122255
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)N[C@H]3CCCCNC3=O)oc2c1
InChIInChI=1S/C17H20N2O4/c1-10-12-7-6-11(22-2)9-14(12)23-15(10)17(21)19-13-5-3-4-8-18-16(13)20/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyYXBVNBWFDDNTRA-ZDUSSCGKSA-N
XLogP2.15
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide (CID 95122255) is 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide is COc1ccc2c(C)c(C(=O)N[C@H]3CCCCNC3=O)oc2c1.
What is the InChIKey of 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is YXBVNBWFDDNTRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-12-7-6-11(22-2)9-14(12)23-15(10)17(21)19-13-5-3-4-8-18-16(13)20/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide?
6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95122255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).