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

C28H26FNO4 — CID 71611000

IUPAC2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2
InChIInChI=1S/C28H26FNO4/c1-34-26-10-7-17(14-27(31)32)13-22(26)19-8-9-25(29)24-16-30(12-11-20(19)24)28(33)23-15-21(23)18-5-3-2-4-6-18/h2-10,13,21,23H,11-12,14-16H2,1H3,(H,31,32)/t21-,23+/m0/s1
InChIKeyBWYAGNFNCTXXMO-JTHBVZDNSA-N
MW459.52 g/mol
LogP4.82
Rot. Bonds6

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

2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611000) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611000
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Name2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2
InChIInChI=1S/C28H26FNO4/c1-34-26-10-7-17(14-27(31)32)13-22(26)19-8-9-25(29)24-16-30(12-11-20(19)24)28(33)23-15-21(23)18-5-3-2-4-6-18/h2-10,13,21,23H,11-12,14-16H2,1H3,(H,31,32)/t21-,23+/m0/s1
InChIKeyBWYAGNFNCTXXMO-JTHBVZDNSA-N
XLogP4.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid (CID 71611000) is 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2.
What is the InChIKey of 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is BWYAGNFNCTXXMO-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-34-26-10-7-17(14-27(31)32)13-22(26)19-8-9-25(29)24-16-30(12-11-20(19)24)28(33)23-15-21(23)18-5-3-2-4-6-18/h2-10,13,21,23H,11-12,14-16H2,1H3,(H,31,32)/t21-,23+/m0/s1.
What are the key properties of 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid?
2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).