3-chloro-4-[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]-1-benzothiophen-6-ol

C30H31ClF3N5O2S — CID 176883192

About 3-chloro-4-[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]-1-benzothiophen-6-ol

3-chloro-4-[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]-1-benzothiophen-6-ol (PubChem CID 176883192) has the molecular formula C30H31ClF3N5O2S and a molecular weight of 618.13 g/mol. Its IUPAC name is 3-chloro-4-[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]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-chloro-4-[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]-1-benzothiophen-6-ol
• PubChem CID: 176883192
• Molecular Formula: C30H31ClF3N5O2S
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.18
• IUPAC Name: 3-chloro-4-[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]-1-benzothiophen-6-ol
• SMILES: CN1CCC(F)C(C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4cc(O)cc5scc(Cl)c45)c(F)c3n2)C1
• InChI: InChI=1S/C30H31ClF3N5O2S/c1-30(13-38(2)6-5-23(30)33)14-41-29-36-27-19(28(37-29)39-10-15-3-4-16(11-39)35-15)9-21(32)25(26(27)34)18-7-17(40)8-22-24(18)20(31)12-42-22/h7-9,12,15-16,23,35,40H,3-6,10-11,13-14H2,1-2H3/t15-,16+,23?,30?
• InChIKey: BCBSQPWXMURYOK-LZUFOQKISA-N
• XLogP: 6.15
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[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]-1-benzothiophen-6-ol?

The IUPAC name of 3-chloro-4-[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]-1-benzothiophen-6-ol (CID 176883192) is 3-chloro-4-[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]-1-benzothiophen-6-ol.

What is the SMILES notation for 3-chloro-4-[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]-1-benzothiophen-6-ol?

The canonical SMILES for 3-chloro-4-[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]-1-benzothiophen-6-ol is CN1CCC(F)C(C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4cc(O)cc5scc(Cl)c45)c(F)c3n2)C1.

What is the InChIKey of 3-chloro-4-[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]-1-benzothiophen-6-ol?

The InChIKey is BCBSQPWXMURYOK-LZUFOQKISA-N. The full InChI is InChI=1S/C30H31ClF3N5O2S/c1-30(13-38(2)6-5-23(30)33)14-41-29-36-27-19(28(37-29)39-10-15-3-4-16(11-39)35-15)9-21(32)25(26(27)34)18-7-17(40)8-22-24(18)20(31)12-42-22/h7-9,12,15-16,23,35,40H,3-6,10-11,13-14H2,1-2H3/t15-,16+,23?,30?.

What are the key properties of 3-chloro-4-[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]-1-benzothiophen-6-ol?

3-chloro-4-[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]-1-benzothiophen-6-ol has a molecular weight of 618.13 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[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]-1-benzothiophen-6-ol is sourced from PubChem (CID 176883192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).