(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H39F2NO6 — CID 129187806

IUPAC(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cc1F
InChIInChI=1S/C35H39F2NO6/c1-18-23-9-8-14-43-31(23)27(37)16-24(18)29-20(3)25-17-38(33(39)21-10-11-28(42-7)26(36)15-21)13-12-22(25)19(2)30(29)32(34(40)41)44-35(4,5)6/h10-11,15-16,32H,8-9,12-14,17H2,1-7H3,(H,40,41)/t32-/m0/s1
InChIKeyCVXBCFBBAVCUPE-YTTGMZPUSA-N
MW607.69 g/mol
LogP7.03
Rot. Bonds6

About (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187806) has the molecular formula C35H39F2NO6 and a molecular weight of 607.69 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187806
Molecular FormulaC35H39F2NO6
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC Name(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cc1F
InChIInChI=1S/C35H39F2NO6/c1-18-23-9-8-14-43-31(23)27(37)16-24(18)29-20(3)25-17-38(33(39)21-10-11-28(42-7)26(36)15-21)13-12-22(25)19(2)30(29)32(34(40)41)44-35(4,5)6/h10-11,15-16,32H,8-9,12-14,17H2,1-7H3,(H,40,41)/t32-/m0/s1
InChIKeyCVXBCFBBAVCUPE-YTTGMZPUSA-N
XLogP7.03
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187806) is (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(C(=O)N2CCc3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)cc1F.
What is the InChIKey of (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CVXBCFBBAVCUPE-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H39F2NO6/c1-18-23-9-8-14-43-31(23)27(37)16-24(18)29-20(3)25-17-38(33(39)21-10-11-28(42-7)26(36)15-21)13-12-22(25)19(2)30(29)32(34(40)41)44-35(4,5)6/h10-11,15-16,32H,8-9,12-14,17H2,1-7H3,(H,40,41)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 607.69 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluoro-4-methoxybenzoyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).