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

C36H42FNO6 — CID 129187823

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-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)cc1C
InChIInChI=1S/C36H42FNO6/c1-19-16-23(11-12-29(19)42-8)34(39)38-14-13-24-21(3)31(33(35(40)41)44-36(5,6)7)30(22(4)27(24)18-38)26-17-28(37)32-25(20(26)2)10-9-15-43-32/h11-12,16-17,33H,9-10,13-15,18H2,1-8H3,(H,40,41)/t33-/m0/s1
InChIKeyTWUVHSRCDNEEGP-XIFFEERXSA-N
MW603.73 g/mol
LogP7.20
Rot. Bonds6

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187823) has the molecular formula C36H42FNO6 and a molecular weight of 603.73 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187823
Molecular FormulaC36H42FNO6
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-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)cc1C
InChIInChI=1S/C36H42FNO6/c1-19-16-23(11-12-29(19)42-8)34(39)38-14-13-24-21(3)31(33(35(40)41)44-36(5,6)7)30(22(4)27(24)18-38)26-17-28(37)32-25(20(26)2)10-9-15-43-32/h11-12,16-17,33H,9-10,13-15,18H2,1-8H3,(H,40,41)/t33-/m0/s1
InChIKeyTWUVHSRCDNEEGP-XIFFEERXSA-N
XLogP7.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-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-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187823) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-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-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-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)cc1C.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is TWUVHSRCDNEEGP-XIFFEERXSA-N. The full InChI is InChI=1S/C36H42FNO6/c1-19-16-23(11-12-29(19)42-8)34(39)38-14-13-24-21(3)31(33(35(40)41)44-36(5,6)7)30(22(4)27(24)18-38)26-17-28(37)32-25(20(26)2)10-9-15-43-32/h11-12,16-17,33H,9-10,13-15,18H2,1-8H3,(H,40,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 603.73 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(4-methoxy-3-methylbenzoyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).