4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid

C29H30ClNO6 — CID 151809060

IUPAC4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)C[C@H]1O[C@H](c2ccc(C(=O)O)c3ccccc23)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C29H30ClNO6/c1-5-36-25(32)15-24-27(33)31(16-29(2,3)4)23-13-10-17(30)14-22(23)26(37-24)20-11-12-21(28(34)35)19-9-7-6-8-18(19)20/h6-14,24,26H,5,15-16H2,1-4H3,(H,34,35)/t24-,26-/m1/s1
InChIKeySAFLUQBHHAUBDV-AOYPEHQESA-N
MW524.01 g/mol
LogP6.01
Rot. Bonds6

About 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid

4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid (PubChem CID 151809060) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
PubChem CID151809060
Molecular FormulaC29H30ClNO6
Molecular Weight524.01 g/mol
Exact Mass523.18
IUPAC Name4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)C[C@H]1O[C@H](c2ccc(C(=O)O)c3ccccc23)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
InChIInChI=1S/C29H30ClNO6/c1-5-36-25(32)15-24-27(33)31(16-29(2,3)4)23-13-10-17(30)14-22(23)26(37-24)20-11-12-21(28(34)35)19-9-7-6-8-18(19)20/h6-14,24,26H,5,15-16H2,1-4H3,(H,34,35)/t24-,26-/m1/s1
InChIKeySAFLUQBHHAUBDV-AOYPEHQESA-N
XLogP6.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 54245820
2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67661159
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
ethyl 2-[(3S,5R)-5-[3-[3-[bis(3-phenylpropyl)amino]propoxy]-2-methoxyphenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987202
ethyl 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989879
ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
CID 68989884
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67762678
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67661291
2-[(3S,5S)-7-chloro-1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
CID 18392936

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid (CID 151809060) is 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid is CCOC(=O)C[C@H]1O[C@H](c2ccc(C(=O)O)c3ccccc23)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.
What is the InChIKey of 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid?
The InChIKey is SAFLUQBHHAUBDV-AOYPEHQESA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-5-36-25(32)15-24-27(33)31(16-29(2,3)4)23-13-10-17(30)14-22(23)26(37-24)20-11-12-21(28(34)35)19-9-7-6-8-18(19)20/h6-14,24,26H,5,15-16H2,1-4H3,(H,34,35)/t24-,26-/m1/s1.
What are the key properties of 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid?
4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid has a molecular weight of 524.01 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 151809060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).