[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C21H24ClN3O3 — CID 56709768

IUPAC[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCN1C[C@@H](N)C[C@H]1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H24ClN3O3/c1-24-12-17(23)10-18(24)21(27)25-5-6-28-20-15(11-25)7-14(9-19(20)26)13-3-2-4-16(22)8-13/h2-4,7-9,17-18,26H,5-6,10-12,23H2,1H3/t17-,18-/m0/s1
InChIKeyKIHNQWZMFBVQRZ-ROUUACIJSA-N
MW401.89 g/mol
LogP2.46
Rot. Bonds2

About [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 56709768) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID56709768
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCN1C[C@@H](N)C[C@H]1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H24ClN3O3/c1-24-12-17(23)10-18(24)21(27)25-5-6-28-20-15(11-25)7-14(9-19(20)26)13-3-2-4-16(22)8-13/h2-4,7-9,17-18,26H,5-6,10-12,23H2,1H3/t17-,18-/m0/s1
InChIKeyKIHNQWZMFBVQRZ-ROUUACIJSA-N
XLogP2.46
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56749753
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-3-yl)methanone
CID 56755844
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 95204422
(4R)-4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,3-oxazolidin-2-one
CID 95192437
(1-aminocyclopropyl)-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;hydrochloride
CID 154889198
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-2-yl)ethanone
CID 56752914
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
CID 56740883
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 56709768) is [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CN1C[C@@H](N)C[C@H]1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is KIHNQWZMFBVQRZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-24-12-17(23)10-18(24)21(27)25-5-6-28-20-15(11-25)7-14(9-19(20)26)13-3-2-4-16(22)8-13/h2-4,7-9,17-18,26H,5-6,10-12,23H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 401.89 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 56709768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).