N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide

C42H48F2N6O4 — CID 175815870

About N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide

N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide (PubChem CID 175815870) has the molecular formula C42H48F2N6O4 and a molecular weight of 738.88 g/mol. Its IUPAC name is N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
• PubChem CID: 175815870
• Molecular Formula: C42H48F2N6O4
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.37
• IUPAC Name: N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)N)cc4c(N5CCCC(C)(O)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C42H48F2N6O4/c1-7-27-31(43)13-12-25-20-26(51)21-28(34(25)27)35-30(40(3,4)45)22-29-37(36(35)44)46-39(54-24-42-15-10-18-50(42)19-11-16-42)47-38(29)49-17-9-14-41(5,53)32(23-49)48(6)33(52)8-2/h1,8,12-13,20-22,32,51,53H,2,9-11,14-19,23-24,45H2,3-6H3
• InChIKey: SYSNQUIVDNTBBJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide (CID 175815870) is N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)N)cc4c(N5CCCC(C)(O)C(N(C)C(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The InChIKey is SYSNQUIVDNTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N6O4/c1-7-27-31(43)13-12-25-20-26(51)21-28(34(25)27)35-30(40(3,4)45)22-29-37(36(35)44)46-39(54-24-42-15-10-18-50(42)19-11-16-42)47-38(29)49-17-9-14-41(5,53)32(23-49)48(6)33(52)8-2/h1,8,12-13,20-22,32,51,53H,2,9-11,14-19,23-24,45H2,3-6H3.

What are the key properties of N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide has a molecular weight of 738.88 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(2-aminopropan-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-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 175815870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).