N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide

C20H28N6O2 — CID 92565936

IUPACN-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide
SMILESCc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C20H28N6O2/c1-15-22-23-24-26(15)12-9-19(27)25(2)17-7-10-20(11-8-17)14-21-13-16-5-3-4-6-18(16)28-20/h3-6,17,21H,7-14H2,1-2H3
InChIKeyUDENXYPUDLRHQW-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.69
Rot. Bonds4

About N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide

N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide (PubChem CID 92565936) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide.

Molecular Properties

Compound NameN-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide
PubChem CID92565936
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide
SMILESCc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2
InChIInChI=1S/C20H28N6O2/c1-15-22-23-24-26(15)12-9-19(27)25(2)17-7-10-20(11-8-17)14-21-13-16-5-3-4-6-18(16)28-20/h3-6,17,21H,7-14H2,1-2H3
InChIKeyUDENXYPUDLRHQW-UHFFFAOYSA-N
XLogP1.69
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide?
The IUPAC name of N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide (CID 92565936) is N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide.
What is the SMILES notation for N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide?
The canonical SMILES for N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide is Cc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNCc1ccccc1O2.
What is the InChIKey of N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide?
The InChIKey is UDENXYPUDLRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-15-22-23-24-26(15)12-9-19(27)25(2)17-7-10-20(11-8-17)14-21-13-16-5-3-4-6-18(16)28-20/h3-6,17,21H,7-14H2,1-2H3.
What are the key properties of N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide?
N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide has a molecular weight of 384.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-methyltetrazol-1-yl)-N-spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-ylpropanamide is sourced from PubChem (CID 92565936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).