2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H41FN2O4 — CID 86575677

IUPAC2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(OC(C)(C)C)C(=O)O)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2(C)C
InChIInChI=1S/C38H41FN2O4/c1-23(2)32-31(33(36(43)44)45-37(3,4)5)30(26-17-19-28(39)20-18-26)29-21-41(22-38(6,7)34(29)40-32)35(42)27-15-13-25(14-16-27)24-11-9-8-10-12-24/h8-20,23,33H,21-22H2,1-7H3,(H,43,44)
InChIKeyBZHUGMJELWHLEA-UHFFFAOYSA-N
MW608.75 g/mol
LogP8.55
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575677) has the molecular formula C38H41FN2O4 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575677
Molecular FormulaC38H41FN2O4
Molecular Weight608.75 g/mol
Exact Mass608.31
IUPAC Name2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(OC(C)(C)C)C(=O)O)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2(C)C
InChIInChI=1S/C38H41FN2O4/c1-23(2)32-31(33(36(43)44)45-37(3,4)5)30(26-17-19-28(39)20-18-26)29-21-41(22-38(6,7)34(29)40-32)35(42)27-15-13-25(14-16-27)24-11-9-8-10-12-24/h8-20,23,33H,21-22H2,1-7H3,(H,43,44)
InChIKeyBZHUGMJELWHLEA-UHFFFAOYSA-N
XLogP8.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-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-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575677) is 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(OC(C)(C)C)C(=O)O)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2(C)C.
What is the InChIKey of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BZHUGMJELWHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN2O4/c1-23(2)32-31(33(36(43)44)45-37(3,4)5)30(26-17-19-28(39)20-18-26)29-21-41(22-38(6,7)34(29)40-32)35(42)27-15-13-25(14-16-27)24-11-9-8-10-12-24/h8-20,23,33H,21-22H2,1-7H3,(H,43,44).
What are the key properties of 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 608.75 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-8,8-dimethyl-6-(4-phenylbenzoyl)-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).