2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C20H20ClNO5 — CID 68925077

IUPAC2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCCc1c(OC)cccc1[C@H]1O[C@H](CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO5/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24)/t17-,19-/m1/s1
InChIKeyUTTMFTURURXPOH-IEBWSBKVSA-N
MW389.84 g/mol
LogP3.81
Rot. Bonds5

About 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68925077) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68925077
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCCc1c(OC)cccc1[C@H]1O[C@H](CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO5/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24)/t17-,19-/m1/s1
InChIKeyUTTMFTURURXPOH-IEBWSBKVSA-N
XLogP3.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181
2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921316
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68917316
2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623798
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 68925077) is 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is CCc1c(OC)cccc1[C@H]1O[C@H](CC(=O)O)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is UTTMFTURURXPOH-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-12-13(5-4-6-16(12)26-2)19-14-9-11(21)7-8-15(14)22-20(25)17(27-19)10-18(23)24/h4-9,17,19H,3,10H2,1-2H3,(H,22,25)(H,23,24)/t17-,19-/m1/s1.
What are the key properties of 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 389.84 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68925077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).