2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H21ClFN3O5 — CID 66654111

IUPAC2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cncc1COC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H21ClFN3O5/c1-27-13-26-10-17(27)11-33-23(31)28-7-6-14-8-16(25)3-4-18(14)22(28)19-9-15(24)2-5-20(19)32-12-21(29)30/h2-5,8-10,13,22H,6-7,11-12H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyHQGMFTFUQCQXAD-QFIPXVFZSA-N
MW473.89 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654111) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654111
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cncc1COC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H21ClFN3O5/c1-27-13-26-10-17(27)11-33-23(31)28-7-6-14-8-16(25)3-4-18(14)22(28)19-9-15(24)2-5-20(19)32-12-21(29)30/h2-5,8-10,13,22H,6-7,11-12H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyHQGMFTFUQCQXAD-QFIPXVFZSA-N
XLogP3.96
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654111) is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1cncc1COC(=O)N1CCc2cc(F)ccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is HQGMFTFUQCQXAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-27-13-26-10-17(27)11-33-23(31)28-7-6-14-8-16(25)3-4-18(14)22(28)19-9-15(24)2-5-20(19)32-12-21(29)30/h2-5,8-10,13,22H,6-7,11-12H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 473.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).