[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C25H21N5O — CID 40642413

IUPAC[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(N[C@H](C)c3ccccc3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C25H21N5O/c1-16(18-9-5-3-6-10-18)26-24-25-29-28-17(2)30(25)22-15-20(13-14-21(22)27-24)23(31)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLWANCFNSUMVISE-MRXNPFEDSA-N
MW407.48 g/mol
LogP4.99
Rot. Bonds5

About [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 40642413) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID40642413
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(N[C@H](C)c3ccccc3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C25H21N5O/c1-16(18-9-5-3-6-10-18)26-24-25-29-28-17(2)30(25)22-15-20(13-14-21(22)27-24)23(31)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyLWANCFNSUMVISE-MRXNPFEDSA-N
XLogP4.99
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone with MolForge

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Related Compounds

[4-(4-hydroxyanilino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 135550931
[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 40642359
[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 23004432
phenyl-[4-(propylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanone
CID 20921326
3-[benzamido(phenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 18680858
[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 22431463
[4-(4-chloro-2-methoxy-5-methylanilino)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 20921307
1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
CID 142746174
N-(3,5-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22431969
N-[(1R)-1-phenylethyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 35182091
N-[(1S)-1-phenylethyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 35182093
N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 40642413) is [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is Cc1nnc2c(N[C@H](C)c3ccccc3)nc3ccc(C(=O)c4ccccc4)cc3n12.
What is the InChIKey of [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is LWANCFNSUMVISE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21N5O/c1-16(18-9-5-3-6-10-18)26-24-25-29-28-17(2)30(25)22-15-20(13-14-21(22)27-24)23(31)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 407.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[(1R)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 40642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).