7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine

C43H48F3N5O5 — CID 169153676

About 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine

7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine (PubChem CID 169153676) has the molecular formula C43H48F3N5O5 and a molecular weight of 771.88 g/mol. Its IUPAC name is 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine.

Molecular Properties

• Compound Name: 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine
• PubChem CID: 169153676
• Molecular Formula: C43H48F3N5O5
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.36
• IUPAC Name: 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3c(NCc4ccc(OC)cc4)cc4c(N5CCCOCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C43H48F3N5O5/c1-4-32-35(45)12-9-28-19-31(56-26-52-2)20-33(37(28)32)38-36(47-23-27-7-10-30(53-3)11-8-27)21-34-40(39(38)46)48-42(49-41(34)50-14-6-17-54-18-16-50)55-25-43-13-5-15-51(43)24-29(44)22-43/h7-12,19-21,29,47H,4-6,13-18,22-26H2,1-3H3/t29-,43+/m1/s1
• InChIKey: ICYCNUGUUGEVEF-SFZNCWAWSA-N
• XLogP: 8.08
• TPSA: 90.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine?

The IUPAC name of 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine (CID 169153676) is 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine.

What is the SMILES notation for 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine?

The canonical SMILES for 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine is CCc1c(F)ccc2cc(OCOC)cc(-c3c(NCc4ccc(OC)cc4)cc4c(N5CCCOCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine?

The InChIKey is ICYCNUGUUGEVEF-SFZNCWAWSA-N. The full InChI is InChI=1S/C43H48F3N5O5/c1-4-32-35(45)12-9-28-19-31(56-26-52-2)20-33(37(28)32)38-36(47-23-27-7-10-30(53-3)11-8-27)21-34-40(39(38)46)48-42(49-41(34)50-14-6-17-54-18-16-50)55-25-43-13-5-15-51(43)24-29(44)22-43/h7-12,19-21,29,47H,4-6,13-18,22-26H2,1-3H3/t29-,43+/m1/s1.

What are the key properties of 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine?

7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine has a molecular weight of 771.88 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-[(4-methoxyphenyl)methyl]-4-(1,4-oxazepan-4-yl)quinazolin-6-amine is sourced from PubChem (CID 169153676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).