1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H39FN6O2 — CID 171412149

About 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412149) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412149
• Molecular Formula: C35H39FN6O2
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.31
• IUPAC Name: 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4CCCC5)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C35H39FN6O2/c1-3-32(43)42-17-16-40(22-27(42)20-37-2)33-30-13-12-25(29-11-6-9-24-8-4-5-10-28(24)29)18-31(30)38-34(39-33)44-23-35-14-7-15-41(35)21-26(36)19-35/h3,6,9,11-13,18,26-27H,1,4-5,7-8,10,14-17,19-23H2/t26-,27+,35?/m1/s1
• InChIKey: NJDGYIWXQNHBTB-POKKJTEQSA-N
• XLogP: 5.25
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412149) is 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3cc(-c4cccc5c4CCCC5)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NJDGYIWXQNHBTB-POKKJTEQSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-3-32(43)42-17-16-40(22-27(42)20-37-2)33-30-13-12-25(29-11-6-9-24-8-4-5-10-28(24)29)18-31(30)38-34(39-33)44-23-35-14-7-15-41(35)21-26(36)19-35/h3,6,9,11-13,18,26-27H,1,4-5,7-8,10,14-17,19-23H2/t26-,27+,35?/m1/s1.

What are the key properties of 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 594.74 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).