(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone

C20H26N4O2 — CID 124954356

IUPAC(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)c3cccc(OC)c3)CC2)cn1
InChIInChI=1S/C20H26N4O2/c1-21-19-14-22-17(13-23-19)11-15-5-4-9-24(10-8-15)20(25)16-6-3-7-18(12-16)26-2/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyFBZPCUGPUWGZFT-OAHLLOKOSA-N
MW354.45 g/mol
LogP3.01
Rot. Bonds5

About (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone

(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone (PubChem CID 124954356) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
PubChem CID124954356
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)c3cccc(OC)c3)CC2)cn1
InChIInChI=1S/C20H26N4O2/c1-21-19-14-22-17(13-23-19)11-15-5-4-9-24(10-8-15)20(25)16-6-3-7-18(12-16)26-2/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyFBZPCUGPUWGZFT-OAHLLOKOSA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone with MolForge

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Related Compounds

(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
(3-methoxyphenyl)-[3-[[6-(methylamino)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
CID 127245494
(3-methoxyphenyl)-[(3R)-3-[[6-(methylamino)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
CID 124996699
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124952207
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012330
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone (CID 124954356) is (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone is CNc1cnc(C[C@@H]2CCCN(C(=O)c3cccc(OC)c3)CC2)cn1.
What is the InChIKey of (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The InChIKey is FBZPCUGPUWGZFT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21-19-14-22-17(13-23-19)11-15-5-4-9-24(10-8-15)20(25)16-6-3-7-18(12-16)26-2/h3,6-7,12-15H,4-5,8-11H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone is sourced from PubChem (CID 124954356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).