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

C14H19FN2O2 — CID 124733003

IUPAC4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C[C@H](O)c2cccc(F)c2)CC1=O
InChIInChI=1S/C14H19FN2O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyKDUQWMXGCYUKFG-ZDUSSCGKSA-N
MW266.32 g/mol
LogP1.02
Rot. Bonds3

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

4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 124733003) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
PubChem CID124733003
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C[C@H](O)c2cccc(F)c2)CC1=O
InChIInChI=1S/C14H19FN2O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyKDUQWMXGCYUKFG-ZDUSSCGKSA-N
XLogP1.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 102888462
4-(3-amino-2-phenylpropyl)-1-methyl-1,4-diazepan-2-one
CID 102888622
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-(3-fluorophenyl)ethanol
CID 56802599
(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
CID 95582295
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889587
3-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94385395
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577
(1S)-2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 95311967
3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133
[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 97044997

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one (CID 124733003) is 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C[C@H](O)c2cccc(F)c2)CC1=O.
What is the InChIKey of 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is KDUQWMXGCYUKFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 124733003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).