4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide

C31H32N4O3 — CID 18672566

IUPAC4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCCN(C)CC4)CO5)cc3)c(C)c2)no1
InChIInChI=1S/C31H32N4O3/c1-20-17-24(29-32-21(2)38-34-29)9-11-26(20)22-5-7-23(8-6-22)30(36)33-25-10-12-28-27(18-25)31(19-37-28)13-4-15-35(3)16-14-31/h5-12,17-18H,4,13-16,19H2,1-3H3,(H,33,36)
InChIKeyUOEGENJIQMDECL-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.02
Rot. Bonds4

About 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide

4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide (PubChem CID 18672566) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide.

Molecular Properties

Compound Name4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide
PubChem CID18672566
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCCN(C)CC4)CO5)cc3)c(C)c2)no1
InChIInChI=1S/C31H32N4O3/c1-20-17-24(29-32-21(2)38-34-29)9-11-26(20)22-5-7-23(8-6-22)30(36)33-25-10-12-28-27(18-25)31(19-37-28)13-4-15-35(3)16-14-31/h5-12,17-18H,4,13-16,19H2,1-3H3,(H,33,36)
InChIKeyUOEGENJIQMDECL-UHFFFAOYSA-N
XLogP6.02
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide?
The IUPAC name of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide (CID 18672566) is 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide.
What is the SMILES notation for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide?
The canonical SMILES for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCCN(C)CC4)CO5)cc3)c(C)c2)no1.
What is the InChIKey of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide?
The InChIKey is UOEGENJIQMDECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-17-24(29-32-21(2)38-34-29)9-11-26(20)22-5-7-23(8-6-22)30(36)33-25-10-12-28-27(18-25)31(19-37-28)13-4-15-35(3)16-14-31/h5-12,17-18H,4,13-16,19H2,1-3H3,(H,33,36).
What are the key properties of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide?
4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide has a molecular weight of 508.62 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1'-methylspiro[2H-1-benzofuran-3,4'-azepane]-5-yl)benzamide is sourced from PubChem (CID 18672566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).