[(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium

C32H32ClF3N9O2S+ — CID 170061503

About [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium

[(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium (PubChem CID 170061503) has the molecular formula C32H32ClF3N9O2S+ and a molecular weight of 699.18 g/mol. Its IUPAC name is [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium
• PubChem CID: 170061503
• Molecular Formula: C32H32ClF3N9O2S+
• Molecular Weight: 699.18 g/mol
• Exact Mass: 698.20
• IUPAC Name: [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium
• SMILES: C#[N+][C@@H]1CCN1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H32ClF3N9O2S/c1-38-22-5-8-45(22)31(46)43-11-9-42(10-12-43)28-19-13-20(33)23(18-3-4-21(35)27-26(18)39-29(37)48-27)24(36)25(19)40-30(41-28)47-16-32-6-2-7-44(32)15-17(34)14-32/h1,3-4,13,17,22H,2,5-12,14-16H2,(H2,37,39)/q+1/t17-,22+,32+/m1/s1
• InChIKey: XMZUJGXSOCZYAQ-FMADHPALSA-N
• XLogP: 5.61
• TPSA: 108.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium?

The IUPAC name of [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium (CID 170061503) is [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium.

What is the SMILES notation for [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium?

The canonical SMILES for [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium is C#[N+][C@@H]1CCN1C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1.

What is the InChIKey of [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium?

The InChIKey is XMZUJGXSOCZYAQ-FMADHPALSA-N. The full InChI is InChI=1S/C32H32ClF3N9O2S/c1-38-22-5-8-45(22)31(46)43-11-9-42(10-12-43)28-19-13-20(33)23(18-3-4-21(35)27-26(18)39-29(37)48-27)24(36)25(19)40-30(41-28)47-16-32-6-2-7-44(32)15-17(34)14-32/h1,3-4,13,17,22H,2,5-12,14-16H2,(H2,37,39)/q+1/t17-,22+,32+/m1/s1.

What are the key properties of [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium?

[(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium has a molecular weight of 699.18 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[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]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium is sourced from PubChem (CID 170061503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).