9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline

C13H14N2O — CID 155732132

IUPAC9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline
SMILESCc1ccc2cc3c(nc2c1)NOCCC3
InChIInChI=1S/C13H14N2O/c1-9-4-5-10-8-11-3-2-6-16-15-13(11)14-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyNKMPHLKDARJTOT-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.83
Rot. Bonds

About 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline

9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline (PubChem CID 155732132) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline.

Molecular Properties

Compound Name9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline
PubChem CID155732132
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline
SMILESCc1ccc2cc3c(nc2c1)NOCCC3
InChIInChI=1S/C13H14N2O/c1-9-4-5-10-8-11-3-2-6-16-15-13(11)14-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyNKMPHLKDARJTOT-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline?
The IUPAC name of 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline (CID 155732132) is 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline.
What is the SMILES notation for 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline?
The canonical SMILES for 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline is Cc1ccc2cc3c(nc2c1)NOCCC3.
What is the InChIKey of 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline?
The InChIKey is NKMPHLKDARJTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-4-5-10-8-11-3-2-6-16-15-13(11)14-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline?
9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline has a molecular weight of 214.27 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1,3,4,5-tetrahydrooxazepino[3,4-b]quinoline is sourced from PubChem (CID 155732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).