2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one

C25H21NO4 — CID 42093802

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)C(=O)c1ccccc1-3)CC2
InChIInChI=1S/C25H21NO4/c1-29-22-12-15-9-10-26(14-17(15)13-23(22)30-2)25(28)16-7-8-19-18-5-3-4-6-20(18)24(27)21(19)11-16/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyWSTCGLNGWAZYHL-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.11
Rot. Bonds3

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one (PubChem CID 42093802) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
PubChem CID42093802
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)C(=O)c1ccccc1-3)CC2
InChIInChI=1S/C25H21NO4/c1-29-22-12-15-9-10-26(14-17(15)13-23(22)30-2)25(28)16-7-8-19-18-5-3-4-6-20(18)24(27)21(19)11-16/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyWSTCGLNGWAZYHL-UHFFFAOYSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one (CID 42093802) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one is COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)C(=O)c1ccccc1-3)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one?
The InChIKey is WSTCGLNGWAZYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-29-22-12-15-9-10-26(14-17(15)13-23(22)30-2)25(28)16-7-8-19-18-5-3-4-6-20(18)24(27)21(19)11-16/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one has a molecular weight of 399.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one is sourced from PubChem (CID 42093802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).