3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one

C21H24N2O2 — CID 728895

IUPAC3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one
SMILESCc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H24N2O2/c1-13-10-23(11-14(2)25-13)12-19-15(3)22-20-17-7-5-4-6-16(17)8-9-18(20)21(19)24/h4-9,13-14H,10-12H2,1-3H3,(H,22,24)/t13-,14+
InChIKeyGIOVYRFIFRUGOD-OKILXGFUSA-N
MW336.44 g/mol
LogP3.60
Rot. Bonds2

About 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one

3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one (PubChem CID 728895) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one
PubChem CID728895
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one
SMILESCc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H24N2O2/c1-13-10-23(11-14(2)25-13)12-19-15(3)22-20-17-7-5-4-6-16(17)8-9-18(20)21(19)24/h4-9,13-14H,10-12H2,1-3H3,(H,22,24)/t13-,14+
InChIKeyGIOVYRFIFRUGOD-OKILXGFUSA-N
XLogP3.60
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one?
The IUPAC name of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one (CID 728895) is 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one.
What is the SMILES notation for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one?
The canonical SMILES for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one is Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one?
The InChIKey is GIOVYRFIFRUGOD-OKILXGFUSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-13-10-23(11-14(2)25-13)12-19-15(3)22-20-17-7-5-4-6-16(17)8-9-18(20)21(19)24/h4-9,13-14H,10-12H2,1-3H3,(H,22,24)/t13-,14+.
What are the key properties of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one?
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one has a molecular weight of 336.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-1H-benzo[h]quinolin-4-one is sourced from PubChem (CID 728895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).