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

C27H27FN2O4 — CID 135264074

IUPAC(3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid
SMILESCOc1cc(C)c([C@H](CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1
InChIInChI=1S/C27H27FN2O4/c1-16-4-7-24(28)22(10-16)27(33)30-9-8-18-5-6-19(12-20(18)15-30)21(13-26(31)32)23-14-29-25(34-3)11-17(23)2/h4-7,10-12,14,21H,8-9,13,15H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyFQQFVVAMAQUFKE-OAQYLSRUSA-N
MW462.52 g/mol
LogP4.65
Rot. Bonds6

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

(3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid (PubChem CID 135264074) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid
PubChem CID135264074
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid
SMILESCOc1cc(C)c([C@H](CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1
InChIInChI=1S/C27H27FN2O4/c1-16-4-7-24(28)22(10-16)27(33)30-9-8-18-5-6-19(12-20(18)15-30)21(13-26(31)32)23-14-29-25(34-3)11-17(23)2/h4-7,10-12,14,21H,8-9,13,15H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyFQQFVVAMAQUFKE-OAQYLSRUSA-N
XLogP4.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid?
The IUPAC name of (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid (CID 135264074) is (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid?
The canonical SMILES for (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid is COc1cc(C)c([C@H](CC(=O)O)c2ccc3c(c2)CN(C(=O)c2cc(C)ccc2F)CC3)cn1.
What is the InChIKey of (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid?
The InChIKey is FQQFVVAMAQUFKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-16-4-7-24(28)22(10-16)27(33)30-9-8-18-5-6-19(12-20(18)15-30)21(13-26(31)32)23-14-29-25(34-3)11-17(23)2/h4-7,10-12,14,21H,8-9,13,15H2,1-3H3,(H,31,32)/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid?
(3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid has a molecular weight of 462.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-fluoro-5-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 135264074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).