[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate

C29H30ClNO7 — CID 91175193

IUPAC[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate
SMILESCCCC(=O)OC1OC(c2ccccc2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C29H30ClNO7/c1-5-8-26(32)37-29-28(33)31(17-18-11-13-20(34-2)16-25(18)36-4)23-14-12-19(30)15-22(23)27(38-29)21-9-6-7-10-24(21)35-3/h6-7,9-16,27,29H,5,8,17H2,1-4H3
InChIKeyHTEKESZDWKQSEN-UHFFFAOYSA-N
MW540.01 g/mol
LogP5.69
Rot. Bonds9

About [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate

[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate (PubChem CID 91175193) has the molecular formula C29H30ClNO7 and a molecular weight of 540.01 g/mol. Its IUPAC name is [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate.

Molecular Properties

Compound Name[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate
PubChem CID91175193
Molecular FormulaC29H30ClNO7
Molecular Weight540.01 g/mol
Exact Mass539.17
IUPAC Name[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate
SMILESCCCC(=O)OC1OC(c2ccccc2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C29H30ClNO7/c1-5-8-26(32)37-29-28(33)31(17-18-11-13-20(34-2)16-25(18)36-4)23-14-12-19(30)15-22(23)27(38-29)21-9-6-7-10-24(21)35-3/h6-7,9-16,27,29H,5,8,17H2,1-4H3
InChIKeyHTEKESZDWKQSEN-UHFFFAOYSA-N
XLogP5.69
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-ethyl-3-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] acetate
CID 69156057
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
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-[(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
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
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
ethyl 6-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-5-oxohexanoate
CID 68921465
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
ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 70993458
2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 68987076
3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid
CID 23110457

Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate?
The IUPAC name of [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate (CID 91175193) is [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate.
What is the SMILES notation for [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate?
The canonical SMILES for [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate is CCCC(=O)OC1OC(c2ccccc2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O.
What is the InChIKey of [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate?
The InChIKey is HTEKESZDWKQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO7/c1-5-8-26(32)37-29-28(33)31(17-18-11-13-20(34-2)16-25(18)36-4)23-14-12-19(30)15-22(23)27(38-29)21-9-6-7-10-24(21)35-3/h6-7,9-16,27,29H,5,8,17H2,1-4H3.
What are the key properties of [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate?
[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate has a molecular weight of 540.01 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl] butanoate is sourced from PubChem (CID 91175193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).