[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone

C16H22N6O2 — CID 95848046

IUPAC[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCNc1cnc(C[C@@H]2COCCN(C(=O)c3ccn(C)n3)C2)cn1
InChIInChI=1S/C16H22N6O2/c1-17-15-9-18-13(8-19-15)7-12-10-22(5-6-24-11-12)16(23)14-3-4-21(2)20-14/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySOGVCHCOFVRBSA-LBPRGKRZSA-N
MW330.39 g/mol
LogP0.58
Rot. Bonds4

About [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone

[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 95848046) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID95848046
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCNc1cnc(C[C@@H]2COCCN(C(=O)c3ccn(C)n3)C2)cn1
InChIInChI=1S/C16H22N6O2/c1-17-15-9-18-13(8-19-15)7-12-10-22(5-6-24-11-12)16(23)14-3-4-21(2)20-14/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySOGVCHCOFVRBSA-LBPRGKRZSA-N
XLogP0.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
(1-ethylpyrazol-3-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125022855
5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone
CID 124972965
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
[3-(chloromethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122422
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 95827833
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone (CID 95848046) is [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone is CNc1cnc(C[C@@H]2COCCN(C(=O)c3ccn(C)n3)C2)cn1.
What is the InChIKey of [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is SOGVCHCOFVRBSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-17-15-9-18-13(8-19-15)7-12-10-22(5-6-24-11-12)16(23)14-3-4-21(2)20-14/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone?
[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 95848046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).