3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

C30H33F7N6O — CID 176883191

About 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline

3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 176883191) has the molecular formula C30H33F7N6O and a molecular weight of 626.62 g/mol. Its IUPAC name is 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 176883191
• Molecular Formula: C30H33F7N6O
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.26
• IUPAC Name: 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1cc(N)c(F)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(C)CN(C)CCC4F)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C30H33F7N6O/c1-14-8-19(38)24(33)22(23(14)30(35,36)37)21-18(31)9-17-26(25(21)34)40-28(44-13-29(2)12-42(3)7-6-20(29)32)41-27(17)43-10-15-4-5-16(11-43)39-15/h8-9,15-16,20,39H,4-7,10-13,38H2,1-3H3/t15-,16+,20?,29?
• InChIKey: DIDVVGYHTFEWEO-GBRAOUCQSA-N
• XLogP: 5.62
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline (CID 176883191) is 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline.

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

The canonical SMILES for 3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(C)CN(C)CCC4F)nc3c2F)c1C(F)(F)F.

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

The InChIKey is DIDVVGYHTFEWEO-GBRAOUCQSA-N. The full InChI is InChI=1S/C30H33F7N6O/c1-14-8-19(38)24(33)22(23(14)30(35,36)37)21-18(31)9-17-26(25(21)34)40-28(44-13-29(2)12-42(3)7-6-20(29)32)41-27(17)43-10-15-4-5-16(11-43)39-15/h8-9,15-16,20,39H,4-7,10-13,38H2,1-3H3/t15-,16+,20?,29?.

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

3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 626.62 g/mol, XLogP of 5.62, 5 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-[(4-fluoro-1,3-dimethylpiperidin-3-yl)methoxy]quinazolin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176883191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).