(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C27H21ClF2N2O3 — CID 169040806

IUPAC(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN([C@@H]2CCc3c2cc2nc(-c4cccc(-c5cccc(F)c5)c4Cl)oc2c3F)C1
InChIInChI=1S/C27H21ClF2N2O3/c28-23-17(14-3-1-4-16(29)11-14)5-2-6-19(23)26-31-21-12-20-18(24(30)25(21)35-26)7-8-22(20)32-10-9-15(13-32)27(33)34/h1-6,11-12,15,22H,7-10,13H2,(H,33,34)/t15-,22-/m1/s1
InChIKeyUGTKHKIRHMEOHV-IVZQSRNASA-N
MW494.93 g/mol
LogP6.49
Rot. Bonds4

About (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 169040806) has the molecular formula C27H21ClF2N2O3 and a molecular weight of 494.93 g/mol. Its IUPAC name is (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID169040806
Molecular FormulaC27H21ClF2N2O3
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN([C@@H]2CCc3c2cc2nc(-c4cccc(-c5cccc(F)c5)c4Cl)oc2c3F)C1
InChIInChI=1S/C27H21ClF2N2O3/c28-23-17(14-3-1-4-16(29)11-14)5-2-6-19(23)26-31-21-12-20-18(24(30)25(21)35-26)7-8-22(20)32-10-9-15(13-32)27(33)34/h1-6,11-12,15,22H,7-10,13H2,(H,33,34)/t15-,22-/m1/s1
InChIKeyUGTKHKIRHMEOHV-IVZQSRNASA-N
XLogP6.49
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 169040806) is (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN([C@@H]2CCc3c2cc2nc(-c4cccc(-c5cccc(F)c5)c4Cl)oc2c3F)C1.
What is the InChIKey of (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is UGTKHKIRHMEOHV-IVZQSRNASA-N. The full InChI is InChI=1S/C27H21ClF2N2O3/c28-23-17(14-3-1-4-16(29)11-14)5-2-6-19(23)26-31-21-12-20-18(24(30)25(21)35-26)7-8-22(20)32-10-9-15(13-32)27(33)34/h1-6,11-12,15,22H,7-10,13H2,(H,33,34)/t15-,22-/m1/s1.
What are the key properties of (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 494.93 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5R)-2-[2-chloro-3-(3-fluorophenyl)phenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 169040806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).