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

C34H40F2N2O4 — CID 71712170

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1cccc(F)c1)CC2
InChIInChI=1S/C34H40F2N2O4/c1-20-24-12-8-16-41-31(24)27(36)18-25(20)30-26-19-38(14-7-10-22-9-6-11-23(35)17-22)15-13-28(26)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6,9,11,17-18,32H,7-8,10,12-16,19H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyOKGHOCOMYSJBOO-YTTGMZPUSA-N
MW578.70 g/mol
LogP6.90
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71712170) has the molecular formula C34H40F2N2O4 and a molecular weight of 578.70 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71712170
Molecular FormulaC34H40F2N2O4
Molecular Weight578.70 g/mol
Exact Mass578.30
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1cccc(F)c1)CC2
InChIInChI=1S/C34H40F2N2O4/c1-20-24-12-8-16-41-31(24)27(36)18-25(20)30-26-19-38(14-7-10-22-9-6-11-23(35)17-22)15-13-28(26)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6,9,11,17-18,32H,7-8,10,12-16,19H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyOKGHOCOMYSJBOO-YTTGMZPUSA-N
XLogP6.90
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71712170) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CN(CCCc1cccc(F)c1)CC2.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OKGHOCOMYSJBOO-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H40F2N2O4/c1-20-24-12-8-16-41-31(24)27(36)18-25(20)30-26-19-38(14-7-10-22-9-6-11-23(35)17-22)15-13-28(26)37-21(2)29(30)32(33(39)40)42-34(3,4)5/h6,9,11,17-18,32H,7-8,10,12-16,19H2,1-5H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(3-fluorophenyl)propyl]-2-methyl-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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 578.70 g/mol, XLogP of 6.90, 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)-6-[3-(3-fluorophenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71712170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).