3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C21H16Cl2N2O3 — CID 16943248

IUPAC3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-17-6-4-14(11-18(17)23)20(26)24-16-5-3-13-7-8-25(12-15(13)10-16)21(27)19-2-1-9-28-19/h1-6,9-11H,7-8,12H2,(H,24,26)
InChIKeyWTZQBXAELWCQGP-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.04
Rot. Bonds3

About 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943248) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943248
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-17-6-4-14(11-18(17)23)20(26)24-16-5-3-13-7-8-25(12-15(13)10-16)21(27)19-2-1-9-28-19/h1-6,9-11H,7-8,12H2,(H,24,26)
InChIKeyWTZQBXAELWCQGP-UHFFFAOYSA-N
XLogP5.04
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943244
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16943267
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164
3,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943514
2-(2-chlorophenoxy)-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943317
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxyacetamide
CID 16943271
3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943990
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 16943190
1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944023
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943248) is 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is WTZQBXAELWCQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-17-6-4-14(11-18(17)23)20(26)24-16-5-3-13-7-8-25(12-15(13)10-16)21(27)19-2-1-9-28-19/h1-6,9-11H,7-8,12H2,(H,24,26).
What are the key properties of 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 415.28 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).