1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone

C19H23N3O2 — CID 95848064

IUPAC1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
SMILESCc1cnc(C[C@@H]2COCCN(C(=O)Cc3ccccc3)C2)cn1
InChIInChI=1S/C19H23N3O2/c1-15-11-21-18(12-20-15)9-17-13-22(7-8-24-14-17)19(23)10-16-5-3-2-4-6-16/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyLMJQJBXPKVZPFX-KRWDZBQOSA-N
MW325.41 g/mol
LogP2.05
Rot. Bonds4

About 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone

1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone (PubChem CID 95848064) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
PubChem CID95848064
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
SMILESCc1cnc(C[C@@H]2COCCN(C(=O)Cc3ccccc3)C2)cn1
InChIInChI=1S/C19H23N3O2/c1-15-11-21-18(12-20-15)9-17-13-22(7-8-24-14-17)19(23)10-16-5-3-2-4-6-16/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyLMJQJBXPKVZPFX-KRWDZBQOSA-N
XLogP2.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339
2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990338
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245622
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
CID 102604379
4-cycloheptyl-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
CID 110272080
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone?
The IUPAC name of 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone (CID 95848064) is 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone is Cc1cnc(C[C@@H]2COCCN(C(=O)Cc3ccccc3)C2)cn1.
What is the InChIKey of 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone?
The InChIKey is LMJQJBXPKVZPFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-11-21-18(12-20-15)9-17-13-22(7-8-24-14-17)19(23)10-16-5-3-2-4-6-16/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone?
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone has a molecular weight of 325.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone is sourced from PubChem (CID 95848064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).