2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C27H25FN2O5 — CID 71610874

IUPAC2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cn1
InChIInChI=1S/C27H25FN2O5/c1-34-24-8-3-18(14-27(32)33)13-21(24)19-6-7-23(28)20-11-12-30(16-22(19)20)26(31)10-5-17-4-9-25(35-2)29-15-17/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,32,33)/b10-5+
InChIKeyIDLVNSSKXSEFPH-BJMVGYQFSA-N
MW476.50 g/mol
LogP4.13
Rot. Bonds7

About 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610874) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610874
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cn1
InChIInChI=1S/C27H25FN2O5/c1-34-24-8-3-18(14-27(32)33)13-21(24)19-6-7-23(28)20-11-12-30(16-22(19)20)26(31)10-5-17-4-9-25(35-2)29-15-17/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,32,33)/b10-5+
InChIKeyIDLVNSSKXSEFPH-BJMVGYQFSA-N
XLogP4.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610874) is 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(/C=C/C(=O)N2CCc3c(F)ccc(-c4cc(CC(=O)O)ccc4OC)c3C2)cn1.
What is the InChIKey of 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is IDLVNSSKXSEFPH-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-24-8-3-18(14-27(32)33)13-21(24)19-6-7-23(28)20-11-12-30(16-22(19)20)26(31)10-5-17-4-9-25(35-2)29-15-17/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,32,33)/b10-5+.
What are the key properties of 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[(E)-3-(6-methoxy-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).