N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide

C54H41Cl4FN6O7 — CID 123243974

About N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide

N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide (PubChem CID 123243974) has the molecular formula C54H41Cl4FN6O7 and a molecular weight of 1046.77 g/mol. Its IUPAC name is N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide
• PubChem CID: 123243974
• Molecular Formula: C54H41Cl4FN6O7
• Molecular Weight: 1046.77 g/mol
• Exact Mass: 1044.18
• IUPAC Name: N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1-c1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OCC=CC(=O)N3CCc4cc(F)c(-c5ncc6cc(-c7c(Cl)c(OC)cc(OC)c7Cl)ccc6n5)cc43)c1Cl)c(=O)n2CC
• InChI: InChI=1S/C54H41Cl4FN6O7/c1-6-45(66)62-37-12-9-8-11-32(37)38-23-40-31(27-60-38)20-34(54(68)64(40)7-2)48-51(57)43(71-5)25-44(52(48)58)72-18-10-13-46(67)65-17-16-28-21-35(59)33(22-39(28)65)53-61-26-30-19-29(14-15-36(30)63-53)47-49(55)41(69-3)24-42(70-4)50(47)56/h6,8-15,19-27H,1,7,16-18H2,2-5H3,(H,62,66)
• InChIKey: YNAOKCNUQHMPDN-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.77
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide (CID 123243974) is N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-c1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OCC=CC(=O)N3CCc4cc(F)c(-c5ncc6cc(-c7c(Cl)c(OC)cc(OC)c7Cl)ccc6n5)cc43)c1Cl)c(=O)n2CC.

What is the InChIKey of N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide?

The InChIKey is YNAOKCNUQHMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41Cl4FN6O7/c1-6-45(66)62-37-12-9-8-11-32(37)38-23-40-31(27-60-38)20-34(54(68)64(40)7-2)48-51(57)43(71-5)25-44(52(48)58)72-18-10-13-46(67)65-17-16-28-21-35(59)33(22-39(28)65)53-61-26-30-19-29(14-15-36(30)63-53)47-49(55)41(69-3)24-42(70-4)50(47)56/h6,8-15,19-27H,1,7,16-18H2,2-5H3,(H,62,66).

What are the key properties of N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide?

N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide has a molecular weight of 1046.77 g/mol, XLogP of 12.45, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2,6-dichloro-3-[4-[6-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-5-fluoro-2,3-dihydroindol-1-yl]-4-oxobut-2-enoxy]-5-methoxyphenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 123243974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).