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

C27H26ClN3O4 — CID 67171593

IUPAC1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c(C(=O)N4CCC(c5ccccc5Cl)C4)noc2-3)C1
InChIInChI=1S/C27H26ClN3O4/c28-23-4-2-1-3-20(23)18-9-10-31(15-18)26(32)24-22-8-6-17-11-16(5-7-21(17)25(22)35-29-24)12-30-13-19(14-30)27(33)34/h1-5,7,11,18-19H,6,8-10,12-15H2,(H,33,34)
InChIKeyAXLQYKYKYCGKBW-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.24
Rot. Bonds5

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

1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67171593) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67171593
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCc2c(C(=O)N4CCC(c5ccccc5Cl)C4)noc2-3)C1
InChIInChI=1S/C27H26ClN3O4/c28-23-4-2-1-3-20(23)18-9-10-31(15-18)26(32)24-22-8-6-17-11-16(5-7-21(17)25(22)35-29-24)12-30-13-19(14-30)27(33)34/h1-5,7,11,18-19H,6,8-10,12-15H2,(H,33,34)
InChIKeyAXLQYKYKYCGKBW-UHFFFAOYSA-N
XLogP4.24
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171950
1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67172249
1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171368
1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67167733
N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 139500055
[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 97139854
1-[[3-[4-cyclohexyl-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 162613228
[3-(2-chlorophenyl)pyrrolidin-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 72926522
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
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-(2-chlorophenyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 91767867
[3-(2-chlorophenyl)pyrrolidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 118778888

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67171593) is 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCc2c(C(=O)N4CCC(c5ccccc5Cl)C4)noc2-3)C1.
What is the InChIKey of 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AXLQYKYKYCGKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c28-23-4-2-1-3-20(23)18-9-10-31(15-18)26(32)24-22-8-6-17-11-16(5-7-21(17)25(22)35-29-24)12-30-13-19(14-30)27(33)34/h1-5,7,11,18-19H,6,8-10,12-15H2,(H,33,34).
What are the key properties of 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 491.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).