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

C30H27N3O5 — CID 67171368

IUPAC1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(NCc1ccccc1Oc1ccccc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIInChI=1S/C30H27N3O5/c34-29(31-15-21-6-4-5-9-26(21)37-23-7-2-1-3-8-23)27-25-13-11-20-14-19(10-12-24(20)28(25)38-32-27)16-33-17-22(18-33)30(35)36/h1-10,12,14,22H,11,13,15-18H2,(H,31,34)(H,35,36)
InChIKeyXSMLXMFLZLWDBW-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.68
Rot. Bonds8

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

1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67171368) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67171368
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(NCc1ccccc1Oc1ccccc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIInChI=1S/C30H27N3O5/c34-29(31-15-21-6-4-5-9-26(21)37-23-7-2-1-3-8-23)27-25-13-11-20-14-19(10-12-24(20)28(25)38-32-27)16-33-17-22(18-33)30(35)36/h1-10,12,14,22H,11,13,15-18H2,(H,31,34)(H,35,36)
InChIKeyXSMLXMFLZLWDBW-UHFFFAOYSA-N
XLogP4.68
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 139500055
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-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67167733
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253431
1-[[3-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67168424
N-propyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 5309634
N-[(2-phenoxyphenyl)methyl]oxirane-2-carboxamide
CID 154880106
(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17253405
2-(cyclopropylmethylamino)-N-[(2-phenoxyphenyl)methyl]acetamide
CID 119756337
13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
CID 118514645

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67171368) is 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(NCc1ccccc1Oc1ccccc1)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2.
What is the InChIKey of 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XSMLXMFLZLWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c34-29(31-15-21-6-4-5-9-26(21)37-23-7-2-1-3-8-23)27-25-13-11-20-14-19(10-12-24(20)28(25)38-32-27)16-33-17-22(18-33)30(35)36/h1-10,12,14,22H,11,13,15-18H2,(H,31,34)(H,35,36).
What are the key properties of 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67171368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).