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

C30H30FNO4 — CID 71612098

IUPAC2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2
InChIInChI=1S/C30H30FNO4/c1-18(2)36-28-11-8-19(15-29(33)34)14-24(28)21-9-10-27(31)22-12-13-32(17-26(21)22)30(35)25-16-23(25)20-6-4-3-5-7-20/h3-11,14,18,23,25H,12-13,15-17H2,1-2H3,(H,33,34)/t23-,25+/m0/s1
InChIKeyFNDDQRUKRVQOQZ-UKILVPOCSA-N
MW487.57 g/mol
LogP5.60
Rot. Bonds7

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

2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid (PubChem CID 71612098) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
PubChem CID71612098
Molecular FormulaC30H30FNO4
Molecular Weight487.57 g/mol
Exact Mass487.22
IUPAC Name2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2
InChIInChI=1S/C30H30FNO4/c1-18(2)36-28-11-8-19(15-29(33)34)14-24(28)21-9-10-27(31)22-12-13-32(17-26(21)22)30(35)25-16-23(25)20-6-4-3-5-7-20/h3-11,14,18,23,25H,12-13,15-17H2,1-2H3,(H,33,34)/t23-,25+/m0/s1
InChIKeyFNDDQRUKRVQOQZ-UKILVPOCSA-N
XLogP5.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid (CID 71612098) is 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid is CC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid?
The InChIKey is FNDDQRUKRVQOQZ-UKILVPOCSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-18(2)36-28-11-8-19(15-29(33)34)14-24(28)21-9-10-27(31)22-12-13-32(17-26(21)22)30(35)25-16-23(25)20-6-4-3-5-7-20/h3-11,14,18,23,25H,12-13,15-17H2,1-2H3,(H,33,34)/t23-,25+/m0/s1.
What are the key properties of 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid has a molecular weight of 487.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 71612098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).