N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide

C25H21FN6O2 — CID 1440082

IUPACN-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O2/c26-21-9-5-19(6-10-21)25(34)27-22-11-7-18(8-12-22)24-28-30-32(29-24)16-23(33)31-14-13-17-3-1-2-4-20(17)15-31/h1-12H,13-16H2,(H,27,34)
InChIKeyQIGGMWBLNXKBGM-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.32
Rot. Bonds5

About N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide

N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide (PubChem CID 1440082) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
PubChem CID1440082
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC NameN-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O2/c26-21-9-5-19(6-10-21)25(34)27-22-11-7-18(8-12-22)24-28-30-32(29-24)16-23(33)31-14-13-17-3-1-2-4-20(17)15-31/h1-12H,13-16H2,(H,27,34)
InChIKeyQIGGMWBLNXKBGM-UHFFFAOYSA-N
XLogP3.32
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7490439
N-[4-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]phenyl]benzamide
CID 7489526
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-phenylacetamide
CID 860418
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate
CID 51103418
N-(2,3-dihydro-1H-inden-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 1454628
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(4-fluorophenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166105
4-fluoro-N-[2-[2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 3229782

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide (CID 1440082) is N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide is O=C(Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The InChIKey is QIGGMWBLNXKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-21-9-5-19(6-10-21)25(34)27-22-11-7-18(8-12-22)24-28-30-32(29-24)16-23(33)31-14-13-17-3-1-2-4-20(17)15-31/h1-12H,13-16H2,(H,27,34).
What are the key properties of N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide has a molecular weight of 456.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 1440082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).