8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one

C33H35FN4O3 — CID 155379232

IUPAC8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C33H35FN4O3/c1-20-24(23-17-28(34)27(19-35-14-16-39)30(18-23)41-4)7-5-8-25(20)26-9-6-10-29(21(26)2)37-32-31-22(11-13-36-32)12-15-38(3)33(31)40/h5-11,13,17-18,35,39H,12,14-16,19H2,1-4H3,(H,36,37)
InChIKeyNZTAEMBJFDFFQV-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.63
Rot. Bonds9

About 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one

8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one (PubChem CID 155379232) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
PubChem CID155379232
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Name8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C33H35FN4O3/c1-20-24(23-17-28(34)27(19-35-14-16-39)30(18-23)41-4)7-5-8-25(20)26-9-6-10-29(21(26)2)37-32-31-22(11-13-36-32)12-15-38(3)33(31)40/h5-11,13,17-18,35,39H,12,14-16,19H2,1-4H3,(H,36,37)
InChIKeyNZTAEMBJFDFFQV-UHFFFAOYSA-N
XLogP5.63
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The IUPAC name of 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one (CID 155379232) is 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5c4C(=O)N(C)CC5)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
The InChIKey is NZTAEMBJFDFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-20-24(23-17-28(34)27(19-35-14-16-39)30(18-23)41-4)7-5-8-25(20)26-9-6-10-29(21(26)2)37-32-31-22(11-13-36-32)12-15-38(3)33(31)40/h5-11,13,17-18,35,39H,12,14-16,19H2,1-4H3,(H,36,37).
What are the key properties of 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one?
8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one has a molecular weight of 554.67 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one is sourced from PubChem (CID 155379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).