1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

C33H37FN6O2 — CID 175982454

About 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one

1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 175982454) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 175982454
• Molecular Formula: C33H37FN6O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2cc(-c3cncc4c3CCCC4)c(F)cc12
• InChI: InChI=1S/C33H37FN6O2/c1-2-30(41)39-14-9-28-29(39)19-40(28)31-24-15-26(34)23(25-18-35-17-21-7-3-4-8-22(21)25)16-27(24)36-32(37-31)42-20-33-10-5-12-38(33)13-6-11-33/h2,15-18,28-29H,1,3-14,19-20H2/t28-,29+/m0/s1
• InChIKey: NYKNIWHBALFNLM-URLMMPGGSA-N
• XLogP: 4.69
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 175982454) is 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]2[C@H]1CN2c1nc(OCC23CCCN2CCC3)nc2cc(-c3cncc4c3CCCC4)c(F)cc12.

What is the InChIKey of 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The InChIKey is NYKNIWHBALFNLM-URLMMPGGSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-2-30(41)39-14-9-28-29(39)19-40(28)31-24-15-26(34)23(25-18-35-17-21-7-3-4-8-22(21)25)16-27(24)36-32(37-31)42-20-33-10-5-12-38(33)13-6-11-33/h2,15-18,28-29H,1,3-14,19-20H2/t28-,29+/m0/s1.

What are the key properties of 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 568.70 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-6-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 175982454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).