2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

C27H23ClFNO3 — CID 71612099

IUPAC2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIInChI=1S/C27H23ClFNO3/c28-24-8-6-16(13-26(31)32)12-21(24)18-7-9-25(29)19-10-11-30(15-23(18)19)27(33)22-14-20(22)17-4-2-1-3-5-17/h1-9,12,20,22H,10-11,13-15H2,(H,31,32)/t20-,22+/m0/s1
InChIKeyDYMDBBOVJAACBV-RBBKRZOGSA-N
MW463.94 g/mol
LogP5.46
Rot. Bonds5

About 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (PubChem CID 71612099) has the molecular formula C27H23ClFNO3 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
PubChem CID71612099
Molecular FormulaC27H23ClFNO3
Molecular Weight463.94 g/mol
Exact Mass463.14
IUPAC Name2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIInChI=1S/C27H23ClFNO3/c28-24-8-6-16(13-26(31)32)12-21(24)18-7-9-25(29)19-10-11-30(15-23(18)19)27(33)22-14-20(22)17-4-2-1-3-5-17/h1-9,12,20,22H,10-11,13-15H2,(H,31,32)/t20-,22+/m0/s1
InChIKeyDYMDBBOVJAACBV-RBBKRZOGSA-N
XLogP5.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-Chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71458195
2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611690
2-[2-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611692
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611835
2-[2-chloro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612349
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89649044
2-[3-chloro-4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89649151
2-(2-chloro-6-fluoro-phenyl)-1-[(1R,3R)-6-fluoro-3-(hydroxymethyl)-5-[trans-2-(1-hydroxy-1-methyl-ethyl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethenone, Isomer 2
CID 169552236
2-(2-chloro-6-fluoro-phenyl)-1-[(1R,3R)-6-fluoro-3-(hydroxymethyl)-5-[trans-2-(1-hydroxy-1-methyl-ethyl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethenone, Isomer 1
CID 169552238
(3R,4S)-3-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 8083237
1-[4-[(4-Chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 49872461
2-[3-[2-[[Acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid
CID 56849339

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (CID 71612099) is 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC3)c1.
What is the InChIKey of 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The InChIKey is DYMDBBOVJAACBV-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H23ClFNO3/c28-24-8-6-16(13-26(31)32)12-21(24)18-7-9-25(29)19-10-11-30(15-23(18)19)27(33)22-14-20(22)17-4-2-1-3-5-17/h1-9,12,20,22H,10-11,13-15H2,(H,31,32)/t20-,22+/m0/s1.
What are the key properties of 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 463.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 71612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).