(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one

C25H24ClNO6 — CID 143456052

IUPAC(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3cccc(OC)c3O)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C25H24ClNO6/c1-30-17-9-7-15(22(12-17)32-3)13-27-20-10-8-16(26)11-19(20)25(33-14-23(27)28)18-5-4-6-21(31-2)24(18)29/h4-12,25,29H,13-14H2,1-3H3/t25-/m1/s1
InChIKeyVFHDLWWFLCLTTB-RUZDIDTESA-N
MW469.92 g/mol
LogP4.72
Rot. Bonds6

About (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one

(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 143456052) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
PubChem CID143456052
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3cccc(OC)c3O)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C25H24ClNO6/c1-30-17-9-7-15(22(12-17)32-3)13-27-20-10-8-16(26)11-19(20)25(33-14-23(27)28)18-5-4-6-21(31-2)24(18)29/h4-12,25,29H,13-14H2,1-3H3/t25-/m1/s1
InChIKeyVFHDLWWFLCLTTB-RUZDIDTESA-N
XLogP4.72
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate
CID 69156057
1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane
CID 143455507
[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate
CID 91175193
2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920556
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68916406
2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919582
ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
CID 87623031
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
CID 68916832
2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919958

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one (CID 143456052) is (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one is COc1ccc(CN2C(=O)CO[C@H](c3cccc(OC)c3O)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is VFHDLWWFLCLTTB-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-30-17-9-7-15(22(12-17)32-3)13-27-20-10-8-16(26)11-19(20)25(33-14-23(27)28)18-5-4-6-21(31-2)24(18)29/h4-12,25,29H,13-14H2,1-3H3/t25-/m1/s1.
What are the key properties of (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one?
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 469.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 143456052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).