4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one

C29H30F6N6O3 — CID 170624282

About 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one

4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 170624282) has the molecular formula C29H30F6N6O3 and a molecular weight of 624.59 g/mol. Its IUPAC name is 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one
• PubChem CID: 170624282
• Molecular Formula: C29H30F6N6O3
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.23
• IUPAC Name: 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one
• SMILES: COc1c(F)c(-c2cc(=O)[nH]cc2C(F)(F)F)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12
• InChI: InChI=1S/C29H30F6N6O3/c1-43-25-21-24(22(31)20(23(25)32)17-7-19(42)36-9-18(17)29(33,34)35)38-27(39-26(21)40-11-15-3-4-16(12-40)37-15)44-13-28-5-2-6-41(28)10-14(30)8-28/h7,9,14-16,37H,2-6,8,10-13H2,1H3,(H,36,42)/t14-,15?,16?,28+/m1/s1
• InChIKey: JAVCLOLPJWXTDB-UBWOZRIOSA-N
• XLogP: 4.19
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one?

The IUPAC name of 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one (CID 170624282) is 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one?

The canonical SMILES for 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one is COc1c(F)c(-c2cc(=O)[nH]cc2C(F)(F)F)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c12.

What is the InChIKey of 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one?

The InChIKey is JAVCLOLPJWXTDB-UBWOZRIOSA-N. The full InChI is InChI=1S/C29H30F6N6O3/c1-43-25-21-24(22(31)20(23(25)32)17-7-19(42)36-9-18(17)29(33,34)35)38-27(39-26(21)40-11-15-3-4-16(12-40)37-15)44-13-28-5-2-6-41(28)10-14(30)8-28/h7,9,14-16,37H,2-6,8,10-13H2,1H3,(H,36,42)/t14-,15?,16?,28+/m1/s1.

What are the key properties of 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one?

4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 624.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(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]-5-methoxyquinazolin-7-yl]-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 170624282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).