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

C31H31ClF3N7O3S — CID 170061415

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

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone (PubChem CID 170061415) has the molecular formula C31H31ClF3N7O3S and a molecular weight of 674.15 g/mol. Its IUPAC name is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone
• PubChem CID: 170061415
• Molecular Formula: C31H31ClF3N7O3S
• Molecular Weight: 674.15 g/mol
• Exact Mass: 673.18
• IUPAC Name: [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone
• SMILES: C[C@@H]1CCN1C(=O)N1CC(Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C31H31ClF3N7O3S/c1-15-5-8-42(15)30(43)40-12-17(13-40)45-27-19-9-20(32)22(18-3-4-21(34)26-25(18)37-28(36)46-26)23(35)24(19)38-29(39-27)44-14-31-6-2-7-41(31)11-16(33)10-31/h3-4,9,15-17H,2,5-8,10-14H2,1H3,(H2,36,37)/t15-,16-,31+/m1/s1
• InChIKey: AUPIQHKDNUKCHA-JDEFPPCYSA-N
• XLogP: 5.65
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.15
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone?

The IUPAC name of [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone (CID 170061415) is [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone?

The canonical SMILES for [3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone is C[C@@H]1CCN1C(=O)N1CC(Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.

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

The InChIKey is AUPIQHKDNUKCHA-JDEFPPCYSA-N. The full InChI is InChI=1S/C31H31ClF3N7O3S/c1-15-5-8-42(15)30(43)40-12-17(13-40)45-27-19-9-20(32)22(18-3-4-21(34)26-25(18)37-28(36)46-26)23(35)24(19)38-29(39-27)44-14-31-6-2-7-41(31)11-16(33)10-31/h3-4,9,15-17H,2,5-8,10-14H2,1H3,(H2,36,37)/t15-,16-,31+/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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone?

[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone has a molecular weight of 674.15 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]oxyazetidin-1-yl]-[(2R)-2-methylazetidin-1-yl]methanone is sourced from PubChem (CID 170061415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).