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

C22H21N5O2 — CID 40642359

IUPAC[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(NC[C@H]3CCCO3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C22H21N5O2/c1-14-25-26-22-21(23-13-17-8-5-11-29-17)24-18-10-9-16(12-19(18)27(14)22)20(28)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyIEENIIKUVSELKS-QGZVFWFLSA-N
MW387.44 g/mol
LogP3.41
Rot. Bonds5

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

[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 40642359) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID40642359
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESCc1nnc2c(NC[C@H]3CCCO3)nc3ccc(C(=O)c4ccccc4)cc3n12
InChIInChI=1S/C22H21N5O2/c1-14-25-26-22-21(23-13-17-8-5-11-29-17)24-18-10-9-16(12-19(18)27(14)22)20(28)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyIEENIIKUVSELKS-QGZVFWFLSA-N
XLogP3.41
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
CID 23004432
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-amine
CID 8852996
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 119103714
3-(3-methoxyphenyl)-9-methyl-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864468
N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3421168
3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706064
tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate
CID 166357526
3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129033643
1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
CID 142746174
4-(oxolan-2-ylmethylamino)quinazoline-7-carboxylic acid
CID 16641766
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2-(2-benzoylpyrrol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3237476

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 40642359) is [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is Cc1nnc2c(NC[C@H]3CCCO3)nc3ccc(C(=O)c4ccccc4)cc3n12.
What is the InChIKey of [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is IEENIIKUVSELKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-25-26-22-21(23-13-17-8-5-11-29-17)24-18-10-9-16(12-19(18)27(14)22)20(28)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 387.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[(2R)-oxolan-2-yl]methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 40642359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).