4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C40H50FN5O3 — CID 172596432

About 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172596432) has the molecular formula C40H50FN5O3 and a molecular weight of 667.87 g/mol. Its IUPAC name is 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172596432
• Molecular Formula: C40H50FN5O3
• Molecular Weight: 667.87 g/mol
• Exact Mass: 667.39
• IUPAC Name: 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCC3C(C)(C)O)c2\1
• InChI: InChI=1S/C40H50FN5O3/c1-7-24(4)42-36-28(9-3)35-32(22-30(36)29-21-26(47)20-25-12-13-31(41)27(8-2)34(25)29)43-38(44-37(35)46-19-14-33(46)39(5,6)48)49-23-40-15-10-17-45(40)18-11-16-40/h9,12-13,20-22,24,33,47-48H,7-8,10-11,14-19,23H2,1-6H3/b28-9-,42-36+
• InChIKey: LOKBAFYVUCEUJU-YXLIEIQFSA-N
• XLogP: 7.59
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.87
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172596432) is 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is C/C=C1C(=N/C(C)CC)\C(c2cc(O)cc3ccc(F)c(CC)c23)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCC3C(C)(C)O)c2\1.

What is the InChIKey of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is LOKBAFYVUCEUJU-YXLIEIQFSA-N. The full InChI is InChI=1S/C40H50FN5O3/c1-7-24(4)42-36-28(9-3)35-32(22-30(36)29-21-26(47)20-25-12-13-31(41)27(8-2)34(25)29)43-38(44-37(35)46-19-14-33(46)39(5,6)48)49-23-40-15-10-17-45(40)18-11-16-40/h9,12-13,20-22,24,33,47-48H,7-8,10-11,14-19,23H2,1-6H3/b28-9-,42-36+.

What are the key properties of 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 667.87 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172596432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).