2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid

C26H25FN2O4 — CID 135275616

IUPAC2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid
SMILESCOc1cc(C)c(C(C(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1
InChIInChI=1S/C26H25FN2O4/c1-15-4-7-22(27)20(10-15)25(30)29-9-8-17-5-6-18(12-19(17)14-29)24(26(31)32)21-13-28-23(33-3)11-16(21)2/h4-7,10-13,24H,8-9,14H2,1-3H3,(H,31,32)
InChIKeyABFVOQNNCNLNJT-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.26
Rot. Bonds5

About 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid

2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid (PubChem CID 135275616) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid
PubChem CID135275616
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid
SMILESCOc1cc(C)c(C(C(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1
InChIInChI=1S/C26H25FN2O4/c1-15-4-7-22(27)20(10-15)25(30)29-9-8-17-5-6-18(12-19(17)14-29)24(26(31)32)21-13-28-23(33-3)11-16(21)2/h4-7,10-13,24H,8-9,14H2,1-3H3,(H,31,32)
InChIKeyABFVOQNNCNLNJT-UHFFFAOYSA-N
XLogP4.26
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid?
The IUPAC name of 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid (CID 135275616) is 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid.
What is the SMILES notation for 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid?
The canonical SMILES for 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid is COc1cc(C)c(C(C(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1.
What is the InChIKey of 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid?
The InChIKey is ABFVOQNNCNLNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-15-4-7-22(27)20(10-15)25(30)29-9-8-17-5-6-18(12-19(17)14-29)24(26(31)32)21-13-28-23(33-3)11-16(21)2/h4-7,10-13,24H,8-9,14H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid?
2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid has a molecular weight of 448.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(6-methoxy-4-methyl-3-pyridinyl)acetic acid is sourced from PubChem (CID 135275616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).