1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone

C21H22BrNO3 — CID 69221552

IUPAC1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone
SMILESCOc1ccc(Br)c2c1OCC1C2Nc2ccc(C(C)=O)cc2C1(C)C
InChIInChI=1S/C21H22BrNO3/c1-11(24)12-5-7-16-13(9-12)21(2,3)14-10-26-20-17(25-4)8-6-15(22)18(20)19(14)23-16/h5-9,14,19,23H,10H2,1-4H3
InChIKeyZAGAGMSJKJZGFD-UHFFFAOYSA-N
MW416.32 g/mol
LogP5.11
Rot. Bonds2

About 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone

1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone (PubChem CID 69221552) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone.

Molecular Properties

Compound Name1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone
PubChem CID69221552
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone
SMILESCOc1ccc(Br)c2c1OCC1C2Nc2ccc(C(C)=O)cc2C1(C)C
InChIInChI=1S/C21H22BrNO3/c1-11(24)12-5-7-16-13(9-12)21(2,3)14-10-26-20-17(25-4)8-6-15(22)18(20)19(14)23-16/h5-9,14,19,23H,10H2,1-4H3
InChIKeyZAGAGMSJKJZGFD-UHFFFAOYSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone?
The IUPAC name of 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone (CID 69221552) is 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone.
What is the SMILES notation for 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone?
The canonical SMILES for 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone is COc1ccc(Br)c2c1OCC1C2Nc2ccc(C(C)=O)cc2C1(C)C.
What is the InChIKey of 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone?
The InChIKey is ZAGAGMSJKJZGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-11(24)12-5-7-16-13(9-12)21(2,3)14-10-26-20-17(25-4)8-6-15(22)18(20)19(14)23-16/h5-9,14,19,23H,10H2,1-4H3.
What are the key properties of 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone?
1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone has a molecular weight of 416.32 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-methoxy-7,7-dimethyl-6,6a,12,12a-tetrahydrochromeno[4,3-b]quinolin-9-yl)ethanone is sourced from PubChem (CID 69221552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).