2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H20ClF2N3O5 — CID 66655059

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cncc1COC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H20ClF2N3O5/c1-28-12-27-9-14(28)10-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-13(24)2-5-19(17)33-11-20(30)31/h2-5,8-9,12,22H,6-7,10-11H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyALPXIIJMRFMZEE-QFIPXVFZSA-N
MW491.88 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66655059) has the molecular formula C23H20ClF2N3O5 and a molecular weight of 491.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66655059
Molecular FormulaC23H20ClF2N3O5
Molecular Weight491.88 g/mol
Exact Mass491.11
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cncc1COC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C23H20ClF2N3O5/c1-28-12-27-9-14(28)10-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-13(24)2-5-19(17)33-11-20(30)31/h2-5,8-9,12,22H,6-7,10-11H2,1H3,(H,30,31)/t22-/m0/s1
InChIKeyALPXIIJMRFMZEE-QFIPXVFZSA-N
XLogP4.10
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-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)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66655059) is 2-[4-chloro-2-[(1S)-5,6-difluoro-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)-5,6-difluoro-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)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1cncc1COC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is ALPXIIJMRFMZEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClF2N3O5/c1-28-12-27-9-14(28)10-34-23(32)29-7-6-15-16(3-4-18(25)21(15)26)22(29)17-8-13(24)2-5-19(17)33-11-20(30)31/h2-5,8-9,12,22H,6-7,10-11H2,1H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 491.88 g/mol, XLogP of 4.10, 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)-5,6-difluoro-2-[(3-methylimidazol-4-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66655059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).