2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid

C27H23FN2O5 — CID 169040798

IUPAC2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(F)c2o1)CC[C@H]3NCC(=O)O
InChIInChI=1S/C27H23FN2O5/c1-14-16(15-5-8-22-23(11-15)34-10-9-33-22)3-2-4-17(14)27-30-21-12-19-18(25(28)26(21)35-27)6-7-20(19)29-13-24(31)32/h2-5,8,11-12,20,29H,6-7,9-10,13H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyBCHQDMKRDBPSDZ-HXUWFJFHSA-N
MW474.49 g/mol
LogP5.04
Rot. Bonds5

About 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid

2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid (PubChem CID 169040798) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
PubChem CID169040798
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(F)c2o1)CC[C@H]3NCC(=O)O
InChIInChI=1S/C27H23FN2O5/c1-14-16(15-5-8-22-23(11-15)34-10-9-33-22)3-2-4-17(14)27-30-21-12-19-18(25(28)26(21)35-27)6-7-20(19)29-13-24(31)32/h2-5,8,11-12,20,29H,6-7,9-10,13H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyBCHQDMKRDBPSDZ-HXUWFJFHSA-N
XLogP5.04
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic 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

(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 169040753
2-[[(5R)-2-(2-chloro-3-morpholin-4-ylphenyl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
CID 169040815
(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
CID 169040769
3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
CID 169040832
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
(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
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid
CID 130316789
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1167017
3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid
CID 164626853

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid?
The IUPAC name of 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid (CID 169040798) is 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(F)c2o1)CC[C@H]3NCC(=O)O.
What is the InChIKey of 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid?
The InChIKey is BCHQDMKRDBPSDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-14-16(15-5-8-22-23(11-15)34-10-9-33-22)3-2-4-17(14)27-30-21-12-19-18(25(28)26(21)35-27)6-7-20(19)29-13-24(31)32/h2-5,8,11-12,20,29H,6-7,9-10,13H2,1H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid?
2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid is sourced from PubChem (CID 169040798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).