4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

C21H21ClFNO5 — CID 22057781

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-11(2)19-20(25)24(10-12-4-5-13(22)8-16(12)23)18(21(26)27)15-7-6-14(28-3)9-17(15)29-19/h4-9,11,18-19H,10H2,1-3H3,(H,26,27)
InChIKeyGCBYDSGPDONLBX-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.06
Rot. Bonds5

About 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057781) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057781
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)O
InChIInChI=1S/C21H21ClFNO5/c1-11(2)19-20(25)24(10-12-4-5-13(22)8-16(12)23)18(21(26)27)15-7-6-14(28-3)9-17(15)29-19/h4-9,11,18-19H,10H2,1-3H3,(H,26,27)
InChIKeyGCBYDSGPDONLBX-UHFFFAOYSA-N
XLogP4.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69489266
4-[(4-chloro-2-fluorophenyl)methyl]-N-cyclohexyl-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69488867
4-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057850
7-chloro-4-[3-(diethylamino)propyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057831
7,9-dichloro-4-[(2,6-difluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
CID 22057813
N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69488494
2-(4-chloro-2-fluorophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133230731
3-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)propanoic acid
CID 84752972
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 102879788
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057781) is 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is COc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)O.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is GCBYDSGPDONLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c1-11(2)19-20(25)24(10-12-4-5-13(22)8-16(12)23)18(21(26)27)15-7-6-14(28-3)9-17(15)29-19/h4-9,11,18-19H,10H2,1-3H3,(H,26,27).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 421.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).