[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone

C32H32ClF3N8O2S — CID 170059415

About [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone (PubChem CID 170059415) has the molecular formula C32H32ClF3N8O2S and a molecular weight of 685.18 g/mol. Its IUPAC name is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone
• PubChem CID: 170059415
• Molecular Formula: C32H32ClF3N8O2S
• Molecular Weight: 685.18 g/mol
• Exact Mass: 684.20
• IUPAC Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)[C@@H]5CN5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C32H32ClF3N8O2S/c33-20-8-19-25(24(36)23(20)18-4-5-21(35)27-26(18)39-30(37)47-27)40-31(46-14-32-6-1-7-43(32)11-15(34)9-32)41-28(19)42-12-16-2-3-17(13-42)44(16)29(45)22-10-38-22/h4-5,8,15-17,22,38H,1-3,6-7,9-14H2,(H2,37,39)/t15-,16?,17?,22+,32?/m1/s1
• InChIKey: JXTDNTAOSNZJNT-FXALTDCOSA-N
• XLogP: 4.53
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.18
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone?

The IUPAC name of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone (CID 170059415) is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone.

What is the SMILES notation for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone?

The canonical SMILES for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone is Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)[C@@H]5CN5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone?

The InChIKey is JXTDNTAOSNZJNT-FXALTDCOSA-N. The full InChI is InChI=1S/C32H32ClF3N8O2S/c33-20-8-19-25(24(36)23(20)18-4-5-21(35)27-26(18)39-30(37)47-27)40-31(46-14-32-6-1-7-43(32)11-15(34)9-32)41-28(19)42-12-16-2-3-17(13-42)44(16)29(45)22-10-38-22/h4-5,8,15-17,22,38H,1-3,6-7,9-14H2,(H2,37,39)/t15-,16?,17?,22+,32?/m1/s1.

What are the key properties of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone?

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone has a molecular weight of 685.18 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone is sourced from PubChem (CID 170059415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).