2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide

C20H18ClFN2O2 — CID 16943504

IUPAC2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O2/c21-16-2-1-3-17(22)18(16)19(25)23-15-7-6-12-8-9-24(11-14(12)10-15)20(26)13-4-5-13/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,25)
InChIKeyPOFLTBKPRSJFMI-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.03
Rot. Bonds3

About 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide

2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide (PubChem CID 16943504) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide
PubChem CID16943504
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O2/c21-16-2-1-3-17(22)18(16)19(25)23-15-7-6-12-8-9-24(11-14(12)10-15)20(26)13-4-5-13/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,25)
InChIKeyPOFLTBKPRSJFMI-UHFFFAOYSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide (CID 16943504) is 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide is O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide?
The InChIKey is POFLTBKPRSJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c21-16-2-1-3-17(22)18(16)19(25)23-15-7-6-12-8-9-24(11-14(12)10-15)20(26)13-4-5-13/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,25).
What are the key properties of 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide?
2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide has a molecular weight of 372.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-fluorobenzamide is sourced from PubChem (CID 16943504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).