1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one

C23H26N2O4 — CID 95208477

IUPAC1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H](C)N2CCCC2=O)CCO3)cc1
InChIInChI=1S/C23H26N2O4/c1-15-5-7-17(8-6-15)18-12-19-14-24(10-11-29-22(19)20(26)13-18)23(28)16(2)25-9-3-4-21(25)27/h5-8,12-13,16,26H,3-4,9-11,14H2,1-2H3/t16-/m0/s1
InChIKeyMVTKPCRHJIBSLT-INIZCTEOSA-N
MW394.47 g/mol
LogP3.10
Rot. Bonds3

About 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one

1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one (PubChem CID 95208477) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
PubChem CID95208477
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H](C)N2CCCC2=O)CCO3)cc1
InChIInChI=1S/C23H26N2O4/c1-15-5-7-17(8-6-15)18-12-19-14-24(10-11-29-22(19)20(26)13-18)23(28)16(2)25-9-3-4-21(25)27/h5-8,12-13,16,26H,3-4,9-11,14H2,1-2H3/t16-/m0/s1
InChIKeyMVTKPCRHJIBSLT-INIZCTEOSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
1-[2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 56722087
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56701143
(2R)-2-amino-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one;dihydrochloride
CID 154887172
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
N-[(2R)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxobutan-2-yl]acetamide
CID 56707988
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217
1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-3-yloxyethanone
CID 56700758
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992
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 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one (CID 95208477) is 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)[C@H](C)N2CCCC2=O)CCO3)cc1.
What is the InChIKey of 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The InChIKey is MVTKPCRHJIBSLT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-5-7-17(8-6-15)18-12-19-14-24(10-11-29-22(19)20(26)13-18)23(28)16(2)25-9-3-4-21(25)27/h5-8,12-13,16,26H,3-4,9-11,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one has a molecular weight of 394.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 95208477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).