1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone

C23H23FN2O2 — CID 23160794

IUPAC1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1C(c2cnc3ccccc3c2)c2cccc(F)c2CC1(C)C
InChIInChI=1S/C23H23FN2O2/c1-23(2)12-18-17(8-6-9-19(18)24)22(26(23)21(27)14-28-3)16-11-15-7-4-5-10-20(15)25-13-16/h4-11,13,22H,12,14H2,1-3H3
InChIKeyVDJVMQSISSOJKD-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.27
Rot. Bonds3

About 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone

1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone (PubChem CID 23160794) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone
PubChem CID23160794
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1C(c2cnc3ccccc3c2)c2cccc(F)c2CC1(C)C
InChIInChI=1S/C23H23FN2O2/c1-23(2)12-18-17(8-6-9-19(18)24)22(26(23)21(27)14-28-3)16-11-15-7-4-5-10-20(15)25-13-16/h4-11,13,22H,12,14H2,1-3H3
InChIKeyVDJVMQSISSOJKD-UHFFFAOYSA-N
XLogP4.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 132020223
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CID 132020244
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CID 53002537

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone?
The IUPAC name of 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone (CID 23160794) is 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone?
The canonical SMILES for 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone is COCC(=O)N1C(c2cnc3ccccc3c2)c2cccc(F)c2CC1(C)C.
What is the InChIKey of 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone?
The InChIKey is VDJVMQSISSOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-23(2)12-18-17(8-6-9-19(18)24)22(26(23)21(27)14-28-3)16-11-15-7-4-5-10-20(15)25-13-16/h4-11,13,22H,12,14H2,1-3H3.
What are the key properties of 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone?
1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone has a molecular weight of 378.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3,3-dimethyl-1-quinolin-3-yl-1,4-dihydroisoquinolin-2-yl)-2-methoxyethanone is sourced from PubChem (CID 23160794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).