[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

C22H29N5O2 — CID 135117721

IUPAC[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(NCC2CN(Cc3ccccc3)CCCO2)n1)N1CCCC1
InChIInChI=1S/C22H29N5O2/c28-22(27-10-4-5-11-27)20-14-23-15-21(25-20)24-13-19-17-26(9-6-12-29-19)16-18-7-2-1-3-8-18/h1-3,7-8,14-15,19H,4-6,9-13,16-17H2,(H,24,25)
InChIKeyNYGNBFJKJHAMMP-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.42
Rot. Bonds6

About [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135117721) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID135117721
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(NCC2CN(Cc3ccccc3)CCCO2)n1)N1CCCC1
InChIInChI=1S/C22H29N5O2/c28-22(27-10-4-5-11-27)20-14-23-15-21(25-20)24-13-19-17-26(9-6-12-29-19)16-18-7-2-1-3-8-18/h1-3,7-8,14-15,19H,4-6,9-13,16-17H2,(H,24,25)
InChIKeyNYGNBFJKJHAMMP-UHFFFAOYSA-N
XLogP2.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 131900860
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine
CID 126786636
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077
(4-benzylpiperazin-1-yl)-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]methanone
CID 109185136
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 124742373
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
[6-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methylamino]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 97135307
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
[6-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134707525
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]pyridine-4-carboxamide
CID 43019906

Frequently Asked Questions

What is the IUPAC name of [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (CID 135117721) is [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cncc(NCC2CN(Cc3ccccc3)CCCO2)n1)N1CCCC1.
What is the InChIKey of [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NYGNBFJKJHAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c28-22(27-10-4-5-11-27)20-14-23-15-21(25-20)24-13-19-17-26(9-6-12-29-19)16-18-7-2-1-3-8-18/h1-3,7-8,14-15,19H,4-6,9-13,16-17H2,(H,24,25).
What are the key properties of [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 395.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135117721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).