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

C35H43FN2O4 — CID 71712169

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1CCCN1CCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c2C1
InChIInChI=1S/C35H43FN2O4/c1-21-11-7-8-12-24(21)13-9-16-38-17-15-29-27(20-38)31(26-19-28(36)32-25(22(26)2)14-10-18-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7-8,11-12,19,33H,9-10,13-18,20H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyJOQPXKWIQPBXCZ-XIFFEERXSA-N
MW574.74 g/mol
LogP7.07
Rot. Bonds8

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71712169) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71712169
Molecular FormulaC35H43FN2O4
Molecular Weight574.74 g/mol
Exact Mass574.32
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1CCCN1CCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c2C1
InChIInChI=1S/C35H43FN2O4/c1-21-11-7-8-12-24(21)13-9-16-38-17-15-29-27(20-38)31(26-19-28(36)32-25(22(26)2)14-10-18-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7-8,11-12,19,33H,9-10,13-18,20H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyJOQPXKWIQPBXCZ-XIFFEERXSA-N
XLogP7.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71712169) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccccc1CCCN1CCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c2C1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JOQPXKWIQPBXCZ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-21-11-7-8-12-24(21)13-9-16-38-17-15-29-27(20-38)31(26-19-28(36)32-25(22(26)2)14-10-18-41-32)30(23(3)37-29)33(34(39)40)42-35(4,5)6/h7-8,11-12,19,33H,9-10,13-18,20H2,1-6H3,(H,39,40)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 574.74 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[3-(2-methylphenyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71712169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).