N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide

C44H45F2N7O3 — CID 166550788

About N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide

N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide (PubChem CID 166550788) has the molecular formula C44H45F2N7O3 and a molecular weight of 757.89 g/mol. Its IUPAC name is N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
• PubChem CID: 166550788
• Molecular Formula: C44H45F2N7O3
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.36
• IUPAC Name: N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)C#N)cc4c(N5CCCC(C)(C#N)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C44H45F2N7O3/c1-7-29-33(45)13-12-27-20-28(54)21-30(36(27)29)37-32(42(3,4)24-47)22-31-39(38(37)46)49-41(56-26-44-15-10-18-53(44)19-11-16-44)50-40(31)52-17-9-14-43(5,25-48)34(23-52)51(6)35(55)8-2/h1,8,12-13,20-22,34,54H,2,9-11,14-19,23,26H2,3-6H3
• InChIKey: MEAGRKHFTPWRDK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 129.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide (CID 166550788) is N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)C#N)cc4c(N5CCCC(C)(C#N)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The InChIKey is MEAGRKHFTPWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F2N7O3/c1-7-29-33(45)13-12-27-20-28(54)21-30(36(27)29)37-32(42(3,4)24-47)22-31-39(38(37)46)49-41(56-26-44-15-10-18-53(44)19-11-16-44)50-40(31)52-17-9-14-43(5,25-48)34(23-52)51(6)35(55)8-2/h1,8,12-13,20-22,34,54H,2,9-11,14-19,23,26H2,3-6H3.

What are the key properties of N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide has a molecular weight of 757.89 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-1-[6-(2-cyanopropan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 166550788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).