3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide

C21H25N3O4 — CID 46973346

IUPAC3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(NC(=O)c3c(C)noc3C)CC1)O2
InChIInChI=1S/C21H25N3O4/c1-12-4-5-17-16(10-12)19(25)22-11-21(27-17)8-6-15(7-9-21)23-20(26)18-13(2)24-28-14(18)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySXMXTMBHBYHVBD-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.83
Rot. Bonds2

About 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide (PubChem CID 46973346) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide
PubChem CID46973346
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(NC(=O)c3c(C)noc3C)CC1)O2
InChIInChI=1S/C21H25N3O4/c1-12-4-5-17-16(10-12)19(25)22-11-21(27-17)8-6-15(7-9-21)23-20(26)18-13(2)24-28-14(18)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySXMXTMBHBYHVBD-UHFFFAOYSA-N
XLogP2.83
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide (CID 46973346) is 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide is Cc1ccc2c(c1)C(=O)NCC1(CCC(NC(=O)c3c(C)noc3C)CC1)O2.
What is the InChIKey of 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is SXMXTMBHBYHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-4-5-17-16(10-12)19(25)22-11-21(27-17)8-6-15(7-9-21)23-20(26)18-13(2)24-28-14(18)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(7-methyl-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46973346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).