2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide

C21H18FN5O2 — CID 53305951

IUPAC2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccccc4F)nn3)c2c1
InChIInChI=1S/C21H18FN5O2/c1-13-9-20(17-10-15(29-2)7-8-19(17)24-13)27-12-14(25-26-27)11-23-21(28)16-5-3-4-6-18(16)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyBQQDBAPTBRVMQB-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.20
Rot. Bonds5

About 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide

2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide (PubChem CID 53305951) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
PubChem CID53305951
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccccc4F)nn3)c2c1
InChIInChI=1S/C21H18FN5O2/c1-13-9-20(17-10-15(29-2)7-8-19(17)24-13)27-12-14(25-26-27)11-23-21(28)16-5-3-4-6-18(16)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyBQQDBAPTBRVMQB-UHFFFAOYSA-N
XLogP3.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10039909
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CID 46212134
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CID 13093674
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CID 164616722
CID 164616722
CID 3561774
CID 3561774
CID 1012146
CID 1012146
CID 44218487
CID 44218487
CID 46212185
CID 46212185
CID 57389318
CID 57389318
CID 121363748
CID 121363748
CID 155535844
CID 155535844

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide (CID 53305951) is 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide is COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccccc4F)nn3)c2c1.
What is the InChIKey of 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The InChIKey is BQQDBAPTBRVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-9-20(17-10-15(29-2)7-8-19(17)24-13)27-12-14(25-26-27)11-23-21(28)16-5-3-4-6-18(16)22/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide has a molecular weight of 391.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 53305951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).