[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H36ClF5N8O2S — CID 168995695

About [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 168995695) has the molecular formula C34H36ClF5N8O2S and a molecular weight of 751.23 g/mol. Its IUPAC name is [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 168995695
• Molecular Formula: C34H36ClF5N8O2S
• Molecular Weight: 751.23 g/mol
• Exact Mass: 750.23
• IUPAC Name: [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCN(C(=O)C3NC3C3CC3)CC(F)(F)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H24ClF4N7O2S.C7H12FN/c1-41-26-36-19-13(8-14(28)16(17(19)30)12-4-5-15(29)22-20(12)35-25(33)42-22)23(37-26)38-6-7-39(10-27(31,32)9-38)24(40)21-18(34-21)11-2-3-11;8-6-4-7-2-1-3-9(7)5-6/h4-5,8,11,18,21,34H,2-3,6-7,9-10H2,1H3,(H2,33,35);6-7H,1-5H2
• InChIKey: WLHWEYRHBODKFH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.23
LogP ≤ 5	5.66
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 [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 168995695) is [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN(C(=O)C3NC3C3CC3)CC(F)(F)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is WLHWEYRHBODKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N7O2S.C7H12FN/c1-41-26-36-19-13(8-14(28)16(17(19)30)12-4-5-15(29)22-20(12)35-25(33)42-22)23(37-26)38-6-7-39(10-27(31,32)9-38)24(40)21-18(34-21)11-2-3-11;8-6-4-7-2-1-3-9(7)5-6/h4-5,8,11,18,21,34H,2-3,6-7,9-10H2,1H3,(H2,33,35);6-7H,1-5H2.

What are the key properties of [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 751.23 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 168995695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).