4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one

C15H22N2O3 — CID 102889530

IUPAC4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCOc1cccc(N2CCCN(C)C(=O)C2)c1[C@@H](C)O
InChIInChI=1S/C15H22N2O3/c1-11(18)15-12(6-4-7-13(15)20-3)17-9-5-8-16(2)14(19)10-17/h4,6-7,11,18H,5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyOLCMQNVTHUZLAG-LLVKDONJSA-N
MW278.35 g/mol
LogP1.42
Rot. Bonds3

About 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one

4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889530) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889530
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCOc1cccc(N2CCCN(C)C(=O)C2)c1[C@@H](C)O
InChIInChI=1S/C15H22N2O3/c1-11(18)15-12(6-4-7-13(15)20-3)17-9-5-8-16(2)14(19)10-17/h4,6-7,11,18H,5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyOLCMQNVTHUZLAG-LLVKDONJSA-N
XLogP1.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889515
1-[2-methoxy-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 106315535
1-[2-[(1S)-1-hydroxyethyl]-3-methoxyphenyl]-4-methylazepan-4-ol
CID 107405213
(1R)-1-[2-methoxy-6-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanol
CID 103498594
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 117005401
(1R)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-methoxyphenyl]ethanol
CID 113389249
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
CID 104929030
(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 104930367
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889540
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889538

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one (CID 102889530) is 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one is COc1cccc(N2CCCN(C)C(=O)C2)c1[C@@H](C)O.
What is the InChIKey of 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is OLCMQNVTHUZLAG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(18)15-12(6-4-7-13(15)20-3)17-9-5-8-16(2)14(19)10-17/h4,6-7,11,18H,5,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 278.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).