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

C36H45FN2O4 — CID 78155268

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1)CC2(C)C
InChIInChI=1S/C36H45FN2O4/c1-22-25-16-12-18-42-31(25)28(37)19-26(22)30-27-20-39(17-11-15-24-13-9-8-10-14-24)21-36(6,7)33(27)38-23(2)29(30)32(34(40)41)43-35(3,4)5/h8-10,13-14,19,32H,11-12,15-18,20-21H2,1-7H3,(H,40,41)
InChIKeyNPRZBWNNORWOLI-UHFFFAOYSA-N
MW588.76 g/mol
LogP7.50
Rot. Bonds8

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

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78155268) has the molecular formula C36H45FN2O4 and a molecular weight of 588.76 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78155268
Molecular FormulaC36H45FN2O4
Molecular Weight588.76 g/mol
Exact Mass588.34
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1)CC2(C)C
InChIInChI=1S/C36H45FN2O4/c1-22-25-16-12-18-42-31(25)28(37)19-26(22)30-27-20-39(17-11-15-24-13-9-8-10-14-24)21-36(6,7)33(27)38-23(2)29(30)32(34(40)41)43-35(3,4)5/h8-10,13-14,19,32H,11-12,15-18,20-21H2,1-7H3,(H,40,41)
InChIKeyNPRZBWNNORWOLI-UHFFFAOYSA-N
XLogP7.50
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-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 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78155268) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)CN(CCCc1ccccc1)CC2(C)C.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NPRZBWNNORWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O4/c1-22-25-16-12-18-42-31(25)28(37)19-26(22)30-27-20-39(17-11-15-24-13-9-8-10-14-24)21-36(6,7)33(27)38-23(2)29(30)32(34(40)41)43-35(3,4)5/h8-10,13-14,19,32H,11-12,15-18,20-21H2,1-7H3,(H,40,41).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 588.76 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,8,8-trimethyl-6-(3-phenylpropyl)-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78155268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).