N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

C29H28ClFN6O — CID 71521191

IUPACN-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccc2c(c1)CCc1nnc(-c3cccc(Cl)c3)n1-2
InChIInChI=1S/C29H28ClFN6O/c30-23-6-3-5-21(16-23)29-34-33-27-11-8-20-17-24(9-10-26(20)37(27)29)32-28(38)19-36-14-12-35(13-15-36)18-22-4-1-2-7-25(22)31/h1-7,9-10,16-17H,8,11-15,18-19H2,(H,32,38)
InChIKeyCIYMNJWVZYXQJI-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.58
Rot. Bonds6

About N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 71521191) has the molecular formula C29H28ClFN6O and a molecular weight of 531.04 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID71521191
Molecular FormulaC29H28ClFN6O
Molecular Weight531.04 g/mol
Exact Mass530.20
IUPAC NameN-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccc2c(c1)CCc1nnc(-c3cccc(Cl)c3)n1-2
InChIInChI=1S/C29H28ClFN6O/c30-23-6-3-5-21(16-23)29-34-33-27-11-8-20-17-24(9-10-26(20)37(27)29)32-28(38)19-36-14-12-35(13-15-36)18-22-4-1-2-7-25(22)31/h1-7,9-10,16-17H,8,11-15,18-19H2,(H,32,38)
InChIKeyCIYMNJWVZYXQJI-UHFFFAOYSA-N
XLogP4.58
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 71521191) is N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1ccc2c(c1)CCc1nnc(-c3cccc(Cl)c3)n1-2.
What is the InChIKey of N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is CIYMNJWVZYXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O/c30-23-6-3-5-21(16-23)29-34-33-27-11-8-20-17-24(9-10-26(20)37(27)29)32-28(38)19-36-14-12-35(13-15-36)18-22-4-1-2-7-25(22)31/h1-7,9-10,16-17H,8,11-15,18-19H2,(H,32,38).
What are the key properties of N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?
N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 531.04 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 71521191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).