1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

C27H25ClF2N6O3S — CID 168976506

About 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 168976506) has the molecular formula C27H25ClF2N6O3S and a molecular weight of 587.05 g/mol. Its IUPAC name is 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 168976506
• Molecular Formula: C27H25ClF2N6O3S
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.14
• IUPAC Name: 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Oc2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C27H25ClF2N6O3S/c1-3-19(37)36-10-14(11-36)39-25-16-9-17(28)20(15-6-7-18(29)24-23(15)32-26(31)40-24)21(30)22(16)33-27(34-25)38-12-13-5-4-8-35(13)2/h3,6-7,9,13-14H,1,4-5,8,10-12H2,2H3,(H2,31,32)
• InChIKey: OXXBKCBRYCRWRG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 168976506) is 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The InChIKey is OXXBKCBRYCRWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O3S/c1-3-19(37)36-10-14(11-36)39-25-16-9-17(28)20(15-6-7-18(29)24-23(15)32-26(31)40-24)21(30)22(16)33-27(34-25)38-12-13-5-4-8-35(13)2/h3,6-7,9,13-14H,1,4-5,8,10-12H2,2H3,(H2,31,32).

What are the key properties of 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one?

1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 587.05 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168976506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).