4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

C21H22N2O3 — CID 92594461

IUPAC4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCOc1cc2cc3c(nc2cc1OC)OCCN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O3/c1-24-19-11-16-10-17-14-23(13-15-6-4-3-5-7-15)8-9-26-21(17)22-18(16)12-20(19)25-2/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyXLBPEPWZQDYDHS-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.65
Rot. Bonds4

About 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (PubChem CID 92594461) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.

Molecular Properties

Compound Name4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
PubChem CID92594461
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCOc1cc2cc3c(nc2cc1OC)OCCN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O3/c1-24-19-11-16-10-17-14-23(13-15-6-4-3-5-7-15)8-9-26-21(17)22-18(16)12-20(19)25-2/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyXLBPEPWZQDYDHS-UHFFFAOYSA-N
XLogP3.65
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The IUPAC name of 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (CID 92594461) is 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.
What is the SMILES notation for 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The canonical SMILES for 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is COc1cc2cc3c(nc2cc1OC)OCCN(Cc1ccccc1)C3.
What is the InChIKey of 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The InChIKey is XLBPEPWZQDYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-24-19-11-16-10-17-14-23(13-15-6-4-3-5-7-15)8-9-26-21(17)22-18(16)12-20(19)25-2/h3-7,10-12H,8-9,13-14H2,1-2H3.
What are the key properties of 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline has a molecular weight of 350.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is sourced from PubChem (CID 92594461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).