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

C39H51F4N7O6S — CID 165063831

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

methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 165063831) has the molecular formula C39H51F4N7O6S and a molecular weight of 821.94 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-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-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• PubChem CID: 165063831
• Molecular Formula: C39H51F4N7O6S
• Molecular Weight: 821.94 g/mol
• Exact Mass: 821.36
• IUPAC Name: methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
• SMILES: COC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(S(C)(=O)=O)nc4c3CCCC4(F)F)C[C@@H]12
• InChI: InChI=1S/C22H30F2N4O2.C17H21F2N3O4S/c1-13-6-3-4-9-28(13)21-25-19-14(7-5-8-22(19,23)24)20(26-21)27-11-16-15(17(16)12-27)10-18(29)30-2;1-26-13(23)6-10-11-7-22(8-12(10)11)15-9-4-3-5-17(18,19)14(9)20-16(21-15)27(2,24)25/h13,15-17H,3-12H2,1-2H3;10-12H,3-8H2,1-2H3/t13-,15?,16-,17+;10?,11-,12+/m0./s1
• InChIKey: RQGNGOOLFYJQSM-IYYCIXTLSA-N
• XLogP: 5.08
• TPSA: 148.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-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-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 165063831) is methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-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-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-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-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(S(C)(=O)=O)nc4c3CCCC4(F)F)C[C@@H]12.

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

The InChIKey is RQGNGOOLFYJQSM-IYYCIXTLSA-N. The full InChI is InChI=1S/C22H30F2N4O2.C17H21F2N3O4S/c1-13-6-3-4-9-28(13)21-25-19-14(7-5-8-22(19,23)24)20(26-21)27-11-16-15(17(16)12-27)10-18(29)30-2;1-26-13(23)6-10-11-7-22(8-12(10)11)15-9-4-3-5-17(18,19)14(9)20-16(21-15)27(2,24)25/h13,15-17H,3-12H2,1-2H3;10-12H,3-8H2,1-2H3/t13-,15?,16-,17+;10?,11-,12+/m0./s1.

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

methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 821.94 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 165063831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).