1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone

C14H18N2O3 — CID 67492357

IUPAC1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone
SMILESCC(=O)N1c2cc3c(cc2[C@H](N)C[C@@H]1C)OCCO3
InChIInChI=1S/C14H18N2O3/c1-8-5-11(15)10-6-13-14(19-4-3-18-13)7-12(10)16(8)9(2)17/h6-8,11H,3-5,15H2,1-2H3/t8-,11+/m0/s1
InChIKeyWPVPMLCNCLKRSK-GZMMTYOYSA-N
MW262.31 g/mol
LogP1.60
Rot. Bonds

About 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone

1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone (PubChem CID 67492357) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone
PubChem CID67492357
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone
SMILESCC(=O)N1c2cc3c(cc2[C@H](N)C[C@@H]1C)OCCO3
InChIInChI=1S/C14H18N2O3/c1-8-5-11(15)10-6-13-14(19-4-3-18-13)7-12(10)16(8)9(2)17/h6-8,11H,3-5,15H2,1-2H3/t8-,11+/m0/s1
InChIKeyWPVPMLCNCLKRSK-GZMMTYOYSA-N
XLogP1.60
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone?
The IUPAC name of 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone (CID 67492357) is 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone?
The canonical SMILES for 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone is CC(=O)N1c2cc3c(cc2[C@H](N)C[C@@H]1C)OCCO3.
What is the InChIKey of 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone?
The InChIKey is WPVPMLCNCLKRSK-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-5-11(15)10-6-13-14(19-4-3-18-13)7-12(10)16(8)9(2)17/h6-8,11H,3-5,15H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone?
1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone has a molecular weight of 262.31 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,9R)-9-amino-7-methyl-3,7,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-6-yl]ethanone is sourced from PubChem (CID 67492357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).