4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide

C22H28N4O4 — CID 56583039

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide
SMILESCc1nc(C2(NC(=O)CCC(=O)N3CCOc4ccccc43)CCCCCC2)no1
InChIInChI=1S/C22H28N4O4/c1-16-23-21(25-30-16)22(12-6-2-3-7-13-22)24-19(27)10-11-20(28)26-14-15-29-18-9-5-4-8-17(18)26/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,24,27)
InChIKeyKOHRQKRXDOSISX-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.25
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide (PubChem CID 56583039) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide
PubChem CID56583039
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide
SMILESCc1nc(C2(NC(=O)CCC(=O)N3CCOc4ccccc43)CCCCCC2)no1
InChIInChI=1S/C22H28N4O4/c1-16-23-21(25-30-16)22(12-6-2-3-7-13-22)24-19(27)10-11-20(28)26-14-15-29-18-9-5-4-8-17(18)26/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,24,27)
InChIKeyKOHRQKRXDOSISX-UHFFFAOYSA-N
XLogP3.25
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide (CID 56583039) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide is Cc1nc(C2(NC(=O)CCC(=O)N3CCOc4ccccc43)CCCCCC2)no1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide?
The InChIKey is KOHRQKRXDOSISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-23-21(25-30-16)22(12-6-2-3-7-13-22)24-19(27)10-11-20(28)26-14-15-29-18-9-5-4-8-17(18)26/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide has a molecular weight of 412.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide is sourced from PubChem (CID 56583039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).