7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline

C30H30ClF3N6O — CID 167399998

About 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline

7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline (PubChem CID 167399998) has the molecular formula C30H30ClF3N6O and a molecular weight of 583.06 g/mol. Its IUPAC name is 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline.

Molecular Properties

• Compound Name: 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline
• PubChem CID: 167399998
• Molecular Formula: C30H30ClF3N6O
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.21
• IUPAC Name: 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline
• SMILES: Fc1cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2ccc(Cl)c(F)c12
• InChI: InChI=1S/C30H30ClF3N6O/c31-20-5-6-22-24(25(20)33)19(12-35-22)23-21(32)11-18-27(26(23)34)37-29(41-15-30-7-1-9-40(30)10-2-8-30)38-28(18)39-13-16-3-4-17(14-39)36-16/h5-6,11-12,16-17,35-36H,1-4,7-10,13-15H2/t16-,17+
• InChIKey: MYOQTOCGOIPYQK-CALCHBBNSA-N
• XLogP: 5.80
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline?

The IUPAC name of 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline (CID 167399998) is 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline.

What is the SMILES notation for 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline?

The canonical SMILES for 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline is Fc1cc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc2c(F)c1-c1c[nH]c2ccc(Cl)c(F)c12.

What is the InChIKey of 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline?

The InChIKey is MYOQTOCGOIPYQK-CALCHBBNSA-N. The full InChI is InChI=1S/C30H30ClF3N6O/c31-20-5-6-22-24(25(20)33)19(12-35-22)23-21(32)11-18-27(26(23)34)37-29(41-15-30-7-1-9-40(30)10-2-8-30)38-28(18)39-13-16-3-4-17(14-39)36-16/h5-6,11-12,16-17,35-36H,1-4,7-10,13-15H2/t16-,17+.

What are the key properties of 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline?

7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline has a molecular weight of 583.06 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-4-fluoro-1H-indol-3-yl)-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)quinazoline is sourced from PubChem (CID 167399998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).