N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide

C20H26N6O3 — CID 46973331

IUPACN-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESCc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C20H26N6O3/c1-14-22-23-24-26(14)12-9-18(27)25(2)15-7-10-20(11-8-15)13-21-19(28)16-5-3-4-6-17(16)29-20/h3-6,15H,7-13H2,1-2H3,(H,21,28)
InChIKeyXWOIIBDCOQAQDC-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.33
Rot. Bonds4

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

N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (PubChem CID 46973331) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
PubChem CID46973331
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide
SMILESCc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C20H26N6O3/c1-14-22-23-24-26(14)12-9-18(27)25(2)15-7-10-20(11-8-15)13-21-19(28)16-5-3-4-6-17(16)29-20/h3-6,15H,7-13H2,1-2H3,(H,21,28)
InChIKeyXWOIIBDCOQAQDC-UHFFFAOYSA-N
XLogP1.33
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.33
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-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The IUPAC name of N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide (CID 46973331) is N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide.
What is the SMILES notation for N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The canonical SMILES for N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide is Cc1nnnn1CCC(=O)N(C)C1CCC2(CC1)CNC(=O)c1ccccc1O2.
What is the InChIKey of N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
The InChIKey is XWOIIBDCOQAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-14-22-23-24-26(14)12-9-18(27)25(2)15-7-10-20(11-8-15)13-21-19(28)16-5-3-4-6-17(16)29-20/h3-6,15H,7-13H2,1-2H3,(H,21,28).
What are the key properties of N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide?
N-methyl-3-(5-methyltetrazol-1-yl)-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide has a molecular weight of 398.47 g/mol, XLogP of 1.33, 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-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)propanamide is sourced from PubChem (CID 46973331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).