2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide

C22H21ClFN3O2 — CID 134404967

IUPAC2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide
SMILESCc1cccc2c1CCN(C(CNC(=O)c1c(F)cccc1Cl)c1cnco1)C2
InChIInChI=1S/C22H21ClFN3O2/c1-14-4-2-5-15-12-27(9-8-16(14)15)19(20-11-25-13-29-20)10-26-22(28)21-17(23)6-3-7-18(21)24/h2-7,11,13,19H,8-10,12H2,1H3,(H,26,28)
InChIKeyUUNOQOQXJBLWHA-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.30
Rot. Bonds5

About 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide

2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide (PubChem CID 134404967) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide
PubChem CID134404967
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide
SMILESCc1cccc2c1CCN(C(CNC(=O)c1c(F)cccc1Cl)c1cnco1)C2
InChIInChI=1S/C22H21ClFN3O2/c1-14-4-2-5-15-12-27(9-8-16(14)15)19(20-11-25-13-29-20)10-26-22(28)21-17(23)6-3-7-18(21)24/h2-7,11,13,19H,8-10,12H2,1H3,(H,26,28)
InChIKeyUUNOQOQXJBLWHA-UHFFFAOYSA-N
XLogP4.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide (CID 134404967) is 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide is Cc1cccc2c1CCN(C(CNC(=O)c1c(F)cccc1Cl)c1cnco1)C2.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide?
The InChIKey is UUNOQOQXJBLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-14-4-2-5-15-12-27(9-8-16(14)15)19(20-11-25-13-29-20)10-26-22(28)21-17(23)6-3-7-18(21)24/h2-7,11,13,19H,8-10,12H2,1H3,(H,26,28).
What are the key properties of 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide has a molecular weight of 413.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-oxazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 134404967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).