(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

C23H27BrF2N4O2 — CID 169126379

About (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 169126379) has the molecular formula C23H27BrF2N4O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 169126379
• Molecular Formula: C23H27BrF2N4O2
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C=C1CN2CCCC2(COc2nc(N3CCC[C@@](C)(O)C3)c3cc(F)c(Br)c(F)c3n2)C1
• InChI: InChI=1S/C23H27BrF2N4O2/c1-14-10-23(6-4-8-30(23)11-14)13-32-21-27-19-15(9-16(25)17(24)18(19)26)20(28-21)29-7-3-5-22(2,31)12-29/h9,31H,1,3-8,10-13H2,2H3/t22-,23?/m1/s1
• InChIKey: IEJNPTYXGKRMLG-WTQRLHSKSA-N
• XLogP: 4.20
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 169126379) is (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is C=C1CN2CCCC2(COc2nc(N3CCC[C@@](C)(O)C3)c3cc(F)c(Br)c(F)c3n2)C1.

What is the InChIKey of (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is IEJNPTYXGKRMLG-WTQRLHSKSA-N. The full InChI is InChI=1S/C23H27BrF2N4O2/c1-14-10-23(6-4-8-30(23)11-14)13-32-21-27-19-15(9-16(25)17(24)18(19)26)20(28-21)29-7-3-5-22(2,31)12-29/h9,31H,1,3-8,10-13H2,2H3/t22-,23?/m1/s1.

What are the key properties of (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 509.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 169126379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).