1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid

C28H22ClN3O3 — CID 169040758

IUPAC1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
SMILESCc1ccccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CC[C@@H]4N2CC(C(=O)O)C2)c1Cl
InChIInChI=1S/C28H22ClN3O3/c1-15-5-2-3-6-17(15)19-7-4-8-20(25(19)29)27-31-23-11-21-18(22(12-30)26(23)35-27)9-10-24(21)32-13-16(14-32)28(33)34/h2-8,11,16,24H,9-10,13-14H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyJNUBJLNJJDZWIU-DEOSSOPVSA-N
MW483.96 g/mol
LogP6.00
Rot. Bonds4

About 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid

1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid (PubChem CID 169040758) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
PubChem CID169040758
Molecular FormulaC28H22ClN3O3
Molecular Weight483.96 g/mol
Exact Mass483.13
IUPAC Name1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
SMILESCc1ccccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CC[C@@H]4N2CC(C(=O)O)C2)c1Cl
InChIInChI=1S/C28H22ClN3O3/c1-15-5-2-3-6-17(15)19-7-4-8-20(25(19)29)27-31-23-11-21-18(22(12-30)26(23)35-27)9-10-24(21)32-13-16(14-32)28(33)34/h2-8,11,16,24H,9-10,13-14H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyJNUBJLNJJDZWIU-DEOSSOPVSA-N
XLogP6.00
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid (CID 169040758) is 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid is Cc1ccccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CC[C@@H]4N2CC(C(=O)O)C2)c1Cl.
What is the InChIKey of 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?
The InChIKey is JNUBJLNJJDZWIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-15-5-2-3-6-17(15)19-7-4-8-20(25(19)29)27-31-23-11-21-18(22(12-30)26(23)35-27)9-10-24(21)32-13-16(14-32)28(33)34/h2-8,11,16,24H,9-10,13-14H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?
1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid has a molecular weight of 483.96 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-[2-chloro-3-(2-methylphenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 169040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).