4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide

C15H27N3O4 — CID 124971416

IUPAC4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1
InChIInChI=1S/C15H27N3O4/c16-13(19)2-3-14(20)18-6-1-4-15(21,5-7-18)12-17-8-10-22-11-9-17/h21H,1-12H2,(H2,16,19)/t15-/m0/s1
InChIKeyJWFMSHFWTKQNRF-HNNXBMFYSA-N
MW313.40 g/mol
LogP-0.67
Rot. Bonds5

About 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide

4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide (PubChem CID 124971416) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
PubChem CID124971416
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1
InChIInChI=1S/C15H27N3O4/c16-13(19)2-3-14(20)18-6-1-4-15(21,5-7-18)12-17-8-10-22-11-9-17/h21H,1-12H2,(H2,16,19)/t15-/m0/s1
InChIKeyJWFMSHFWTKQNRF-HNNXBMFYSA-N
XLogP-0.67
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 124977540
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 124953343
1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
CID 110123324
N-[3-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 124977974
2-cyclopentyl-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125007806
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
CID 125018230
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 125022054
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125011164

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide (CID 124971416) is 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1.
What is the InChIKey of 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide?
The InChIKey is JWFMSHFWTKQNRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27N3O4/c16-13(19)2-3-14(20)18-6-1-4-15(21,5-7-18)12-17-8-10-22-11-9-17/h21H,1-12H2,(H2,16,19)/t15-/m0/s1.
What are the key properties of 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide?
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide has a molecular weight of 313.40 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide is sourced from PubChem (CID 124971416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).