1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C31H38FN5O3 — CID 157086521

About 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157086521) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 157086521
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CN(c1nc(OCC3CCCN3C)nc3c1CCC1(COCc4cccc(F)c41)C3)C2
• InChI: InChI=1S/C31H38FN5O3/c1-3-27(38)37-21-9-10-22(37)16-36(15-21)29-24-11-12-31(19-39-17-20-6-4-8-25(32)28(20)31)14-26(24)33-30(34-29)40-18-23-7-5-13-35(23)2/h3-4,6,8,21-23H,1,5,7,9-19H2,2H3
• InChIKey: AEDNPSUDTFXMCP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.41
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-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157086521) is 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CN(c1nc(OCC3CCCN3C)nc3c1CCC1(COCc4cccc(F)c41)C3)C2.

What is the InChIKey of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is AEDNPSUDTFXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-3-27(38)37-21-9-10-22(37)16-36(15-21)29-24-11-12-31(19-39-17-20-6-4-8-25(32)28(20)31)14-26(24)33-30(34-29)40-18-23-7-5-13-35(23)2/h3-4,6,8,21-23H,1,5,7,9-19H2,2H3.

What are the key properties of 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 547.68 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-fluoro-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,3-dihydroisochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157086521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).