1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one

C₂₆H₂₇ClFN₇O₂S — CID 175526915

About 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one

1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one (PubChem CID 175526915) has the molecular formula C₂₆H₂₇ClFN₇O₂S and a molecular weight of 556.07 g/mol. Its IUPAC name is 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one
• PubChem CID: 175526915
• Molecular Formula: C₂₆H₂₇ClFN₇O₂S
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one
• SMILES: CN1CCCC1COc1nc(N2CCNC(=O)CC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C26H27ClFN7O2S/c1-34-9-3-4-14(34)13-37-26-32-23-16(24(33-26)35-10-7-19(36)30-8-11-35)12-17(27)20(21(23)28)15-5-2-6-18-22(15)31-25(29)38-18/h2,5-6,12,14H,3-4,7-11,13H2,1H3,(H2,29,31)(H,30,36)
• InChIKey: MEVQNWRVUMVKLZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one?

The IUPAC name of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one (CID 175526915) is 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one is CN1CCCC1COc1nc(N2CCNC(=O)CC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one?

The InChIKey is MEVQNWRVUMVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O2S/c1-34-9-3-4-14(34)13-37-26-32-23-16(24(33-26)35-10-7-19(36)30-8-11-35)12-17(27)20(21(23)28)15-5-2-6-18-22(15)31-25(29)38-18/h2,5-6,12,14H,3-4,7-11,13H2,1H3,(H2,29,31)(H,30,36).

What are the key properties of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one?

1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one has a molecular weight of 556.07 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 175526915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175526915 — identifiers, structure, computed properties (public domain)

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