N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

C36H34ClF2N5O4 — CID 166550857

About N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide

N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (PubChem CID 166550857) has the molecular formula C36H34ClF2N5O4 and a molecular weight of 674.15 g/mol. Its IUPAC name is N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• PubChem CID: 166550857
• Molecular Formula: C36H34ClF2N5O4
• Molecular Weight: 674.15 g/mol
• Exact Mass: 673.23
• IUPAC Name: N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCOCC(NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H34ClF2N5O4/c1-3-24-28(38)8-7-21-15-23(45)16-25(30(21)24)31-27(37)17-26-33(32(31)39)41-35(48-20-36-9-5-11-44(36)12-6-10-36)42-34(26)43-13-14-47-19-22(18-43)40-29(46)4-2/h1,4,7-8,15-17,22,45H,2,5-6,9-14,18-20H2,(H,40,46)
• InChIKey: BOEWHGMADVSJFO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.15
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide (CID 166550857) is N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCOCC(NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is BOEWHGMADVSJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF2N5O4/c1-3-24-28(38)8-7-21-15-23(45)16-25(30(21)24)31-27(37)17-26-33(32(31)39)41-35(48-20-36-9-5-11-44(36)12-6-10-36)42-34(26)43-13-14-47-19-22(18-43)40-29(46)4-2/h1,4,7-8,15-17,22,45H,2,5-6,9-14,18-20H2,(H,40,46).

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

N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide has a molecular weight of 674.15 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-oxazepan-6-yl]prop-2-enamide is sourced from PubChem (CID 166550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).