3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde

C31H32F2N6O2 — CID 167400253

About 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde

3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde (PubChem CID 167400253) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde
• PubChem CID: 167400253
• Molecular Formula: C31H32F2N6O2
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde
• SMILES: O=Cc1cccc2[nH]cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C31H32F2N6O2/c32-23-12-21-28(27(33)26(23)22-13-34-24-5-1-4-18(16-40)25(22)24)36-30(41-17-31-8-2-10-39(31)11-3-9-31)37-29(21)38-14-19-6-7-20(15-38)35-19/h1,4-5,12-13,16,19-20,34-35H,2-3,6-11,14-15,17H2/t19-,20+
• InChIKey: PJRHLTLGJUYKHZ-BGYRXZFFSA-N
• XLogP: 4.82
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde?

The IUPAC name of 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde (CID 167400253) is 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde.

What is the SMILES notation for 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde?

The canonical SMILES for 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde is O=Cc1cccc2[nH]cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde?

The InChIKey is PJRHLTLGJUYKHZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c32-23-12-21-28(27(33)26(23)22-13-34-24-5-1-4-18(16-40)25(22)24)36-30(41-17-31-8-2-10-39(31)11-3-9-31)37-29(21)38-14-19-6-7-20(15-38)35-19/h1,4-5,12-13,16,19-20,34-35H,2-3,6-11,14-15,17H2/t19-,20+.

What are the key properties of 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde?

3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde has a molecular weight of 558.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-1H-indole-4-carbaldehyde is sourced from PubChem (CID 167400253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).