1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C15H20N2O4 — CID 97127858

IUPAC1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)c(O)c2)C[C@H](O)C1
InChIInChI=1S/C15H20N2O4/c1-10-3-4-12(7-14(10)20)15(21)17-6-5-16(11(2)18)8-13(19)9-17/h3-4,7,13,19-20H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyCRFUWKHJHFLXFH-CYBMUJFWSA-N
MW292.33 g/mol
LogP0.37
Rot. Bonds1

About 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 97127858) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID97127858
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(C)c(O)c2)C[C@H](O)C1
InChIInChI=1S/C15H20N2O4/c1-10-3-4-12(7-14(10)20)15(21)17-6-5-16(11(2)18)8-13(19)9-17/h3-4,7,13,19-20H,5-6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyCRFUWKHJHFLXFH-CYBMUJFWSA-N
XLogP0.37
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxyazetidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103957501
(4-hydroxy-3-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 59238538
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[4-(azetidin-3-yl)piperazin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 66202136
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 97127858) is 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(C)c(O)c2)C[C@H](O)C1.
What is the InChIKey of 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CRFUWKHJHFLXFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-3-4-12(7-14(10)20)15(21)17-6-5-16(11(2)18)8-13(19)9-17/h3-4,7,13,19-20H,5-6,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 292.33 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97127858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).