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

C35H38FN3O5 — CID 71711674

IUPAC2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)C(=O)c1c[nH]c3ccccc13)CC2(C)C
InChIInChI=1S/C35H38FN3O5/c1-19(2)28-27(30(33(42)43)44-34(3,4)5)26(20-12-14-21(36)15-13-20)24-17-39(18-35(6,7)31(24)38-28)32(41)29(40)23-16-37-25-11-9-8-10-22(23)25/h8-16,19,30,37H,17-18H2,1-7H3,(H,42,43)
InChIKeyDDQVMWOZGPFTNG-UHFFFAOYSA-N
MW599.70 g/mol
LogP6.94
Rot. Bonds7

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

2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71711674) has the molecular formula C35H38FN3O5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71711674
Molecular FormulaC35H38FN3O5
Molecular Weight599.70 g/mol
Exact Mass599.28
IUPAC Name2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)C(=O)c1c[nH]c3ccccc13)CC2(C)C
InChIInChI=1S/C35H38FN3O5/c1-19(2)28-27(30(33(42)43)44-34(3,4)5)26(20-12-14-21(36)15-13-20)24-17-39(18-35(6,7)31(24)38-28)32(41)29(40)23-16-37-25-11-9-8-10-22(23)25/h8-16,19,30,37H,17-18H2,1-7H3,(H,42,43)
InChIKeyDDQVMWOZGPFTNG-UHFFFAOYSA-N
XLogP6.94
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71711674) is 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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)C(=O)c1c[nH]c3ccccc13)CC2(C)C.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DDQVMWOZGPFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O5/c1-19(2)28-27(30(33(42)43)44-34(3,4)5)26(20-12-14-21(36)15-13-20)24-17-39(18-35(6,7)31(24)38-28)32(41)29(40)23-16-37-25-11-9-8-10-22(23)25/h8-16,19,30,37H,17-18H2,1-7H3,(H,42,43).
What are the key properties of 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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 599.70 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-[2-(1H-indol-3-yl)-2-oxoacetyl]-8,8-dimethyl-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 71711674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).