1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C24H22ClN3O4 — CID 67171950

IUPAC1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIInChI=1S/C24H22ClN3O4/c25-18-5-1-14(2-6-18)10-26-23(29)21-20-8-4-16-9-15(3-7-19(16)22(20)32-27-21)11-28-12-17(13-28)24(30)31/h1-3,5-7,9,17H,4,8,10-13H2,(H,26,29)(H,30,31)
InChIKeyQFZLJYNCAKCNEM-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.54
Rot. Bonds6

About 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67171950) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67171950
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIInChI=1S/C24H22ClN3O4/c25-18-5-1-14(2-6-18)10-26-23(29)21-20-8-4-16-9-15(3-7-19(16)22(20)32-27-21)11-28-12-17(13-28)24(30)31/h1-3,5-7,9,17H,4,8,10-13H2,(H,26,29)(H,30,31)
InChIKeyQFZLJYNCAKCNEM-UHFFFAOYSA-N
XLogP3.54
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 139500055
1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171368
1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67172249
1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171593
1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67168424
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[(4-chlorophenyl)methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363663
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43920949
N-[(4-chlorophenyl)methyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954044
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
5-[(4-chlorophenyl)methylcarbamothioyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 87645027

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67171950) is 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(NCc1ccc(Cl)cc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2.
What is the InChIKey of 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QFZLJYNCAKCNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-18-5-1-14(2-6-18)10-26-23(29)21-20-8-4-16-9-15(3-7-19(16)22(20)32-27-21)11-28-12-17(13-28)24(30)31/h1-3,5-7,9,17H,4,8,10-13H2,(H,26,29)(H,30,31).
What are the key properties of 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 451.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).