methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C36H42ClF6N7O4 — CID 164960158

About methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 164960158) has the molecular formula C36H42ClF6N7O4 and a molecular weight of 786.22 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• PubChem CID: 164960158
• Molecular Formula: C36H42ClF6N7O4
• Molecular Weight: 786.22 g/mol
• Exact Mass: 785.29
• IUPAC Name: methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• SMILES: COC(=O)CC1[C@H]2CN(c3nc(Cl)nc4c3CCCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCCC4(F)F)C[C@@H]12
• InChI: InChI=1S/C20H24F4N4O2.C16H18ClF2N3O2/c1-10-20(23,24)9-28(10)18-25-16-11(4-3-5-19(16,21)22)17(26-18)27-7-13-12(14(13)8-27)6-15(29)30-2;1-24-12(23)5-9-10-6-22(7-11(9)10)14-8-3-2-4-16(18,19)13(8)20-15(17)21-14/h10,12-14H,3-9H2,1-2H3;9-11H,2-7H2,1H3/t10?,12?,13-,14+;9?,10-,11+
• InChIKey: BSOFXHPKPIKWQL-QVZWLCDESA-N
• XLogP: 5.80
• TPSA: 113.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.22
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The IUPAC name of methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 164960158) is methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The canonical SMILES for methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3nc(Cl)nc4c3CCCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCCC4(F)F)C[C@@H]12.

What is the InChIKey of methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

The InChIKey is BSOFXHPKPIKWQL-QVZWLCDESA-N. The full InChI is InChI=1S/C20H24F4N4O2.C16H18ClF2N3O2/c1-10-20(23,24)9-28(10)18-25-16-11(4-3-5-19(16,21)22)17(26-18)27-7-13-12(14(13)8-27)6-15(29)30-2;1-24-12(23)5-9-10-6-22(7-11(9)10)14-8-3-2-4-16(18,19)13(8)20-15(17)21-14/h10,12-14H,3-9H2,1-2H3;9-11H,2-7H2,1H3/t10?,12?,13-,14+;9?,10-,11+.

What are the key properties of methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?

methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 786.22 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R)-3-(2-chloro-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 164960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).