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

C22H21ClFN3O4 — CID 169040815

IUPAC2-[[(5R)-2-(2-chloro-3-morpholin-4-ylphenyl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1CCc2c1cc1nc(-c3cccc(N4CCOCC4)c3Cl)oc1c2F
InChIInChI=1S/C22H21ClFN3O4/c23-19-13(2-1-3-17(19)27-6-8-30-9-7-27)22-26-16-10-14-12(20(24)21(16)31-22)4-5-15(14)25-11-18(28)29/h1-3,10,15,25H,4-9,11H2,(H,28,29)/t15-/m1/s1
InChIKeyBQEJLYUWOPBGSH-OAHLLOKOSA-N
MW445.88 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 169040815) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(5R)-2-(2-chloro-3-morpholin-4-ylphenyl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
PubChem CID169040815
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name2-[[(5R)-2-(2-chloro-3-morpholin-4-ylphenyl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1CCc2c1cc1nc(-c3cccc(N4CCOCC4)c3Cl)oc1c2F
InChIInChI=1S/C22H21ClFN3O4/c23-19-13(2-1-3-17(19)27-6-8-30-9-7-27)22-26-16-10-14-12(20(24)21(16)31-22)4-5-15(14)25-11-18(28)29/h1-3,10,15,25H,4-9,11H2,(H,28,29)/t15-/m1/s1
InChIKeyBQEJLYUWOPBGSH-OAHLLOKOSA-N
XLogP3.79
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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-chloro-3-morpholin-4-ylbenzoic acid
CID 155573324
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
2-(2,3-dihydro-1H-inden-1-ylamino)-1-morpholin-4-ylethanone
CID 43411223
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
1-[4-[5-(2-fluoro-3-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 137439351
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-morpholin-4-ylmethanone
CID 50850765
ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate
CID 170387080
(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170387238
(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[(2-ethoxy-2-hydroxyethyl)amino]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazole-8-carbonitrile
CID 167201473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN[C@@H]1CCc2c1cc1nc(-c3cccc(N4CCOCC4)c3Cl)oc1c2F.
What is the InChIKey of 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?
The InChIKey is BQEJLYUWOPBGSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c23-19-13(2-1-3-17(19)27-6-8-30-9-7-27)22-26-16-10-14-12(20(24)21(16)31-22)4-5-15(14)25-11-18(28)29/h1-3,10,15,25H,4-9,11H2,(H,28,29)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169040815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).