2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile

C32H33F3N6O2 — CID 170945750

About 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile

2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile (PubChem CID 170945750) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile
• PubChem CID: 170945750
• Molecular Formula: C32H33F3N6O2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.26
• IUPAC Name: 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile
• SMILES: N#Cc1cc(O)cc(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C1CC1
• InChI: InChI=1S/C32H33F3N6O2/c33-19-11-32(6-1-7-41(32)13-19)16-43-31-38-29-24(30(39-31)40-14-20-4-5-21(15-40)37-20)10-25(34)27(28(29)35)23-9-22(42)8-18(12-36)26(23)17-2-3-17/h8-10,17,19-21,37,42H,1-7,11,13-16H2/t19-,20-,21+,32+/m1/s1
• InChIKey: SJLPQLRREHDUAP-OXJZSGHZSA-N
• XLogP: 4.93
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile?

The IUPAC name of 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile (CID 170945750) is 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile.

What is the SMILES notation for 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile?

The canonical SMILES for 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile is N#Cc1cc(O)cc(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C1CC1.

What is the InChIKey of 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile?

The InChIKey is SJLPQLRREHDUAP-OXJZSGHZSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c33-19-11-32(6-1-7-41(32)13-19)16-43-31-38-29-24(30(39-31)40-14-20-4-5-21(15-40)37-20)10-25(34)27(28(29)35)23-9-22(42)8-18(12-36)26(23)17-2-3-17/h8-10,17,19-21,37,42H,1-7,11,13-16H2/t19-,20-,21+,32+/m1/s1.

What are the key properties of 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile?

2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile has a molecular weight of 590.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile is sourced from PubChem (CID 170945750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).