1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one

C86H114F8N16O4 — CID 165069779

About 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one

1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one (PubChem CID 165069779) has the molecular formula C86H114F8N16O4 and a molecular weight of 1587.95 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one
• PubChem CID: 165069779
• Molecular Formula: C86H114F8N16O4
• Molecular Weight: 1587.95 g/mol
• Exact Mass: 1586.91
• IUPAC Name: 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one
• SMILES: CC(=O)CC1[C@H]2CN(c3nc(N4CCC45CC5)nc4c3CCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCCC4C)nc4c3CCCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@H]4C)nc4c3CCCC4(F)F)C[C@@H]12
• InChI: InChI=1S/3C22H30F2N4O.C20H24F2N4O/c3*1-13-6-3-4-9-28(13)21-25-19-15(7-5-8-22(19,23)24)20(26-21)27-11-17-16(10-14(2)29)18(17)12-27;1-11(27)8-13-14-9-25(10-15(13)14)17-12-2-3-20(21,22)16(12)23-18(24-17)26-7-6-19(26)4-5-19/h3*13,16-18H,3-12H2,1-2H3;13-15H,2-10H2,1H3/t13?,16?,17-,18+;2*13-,16?,17-,18+;13?,14-,15+/m.10./s1
• InChIKey: SOKZKQYVBZILFZ-GPXVUYHMSA-N
• XLogP: 14.75
• TPSA: 197.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.95
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one?

The IUPAC name of 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one (CID 165069779) is 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one.

What is the SMILES notation for 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one?

The canonical SMILES for 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one is CC(=O)CC1[C@H]2CN(c3nc(N4CCC45CC5)nc4c3CCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCCC4C)nc4c3CCCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@@H]4C)nc4c3CCCC4(F)F)C[C@@H]12.CC(=O)CC1[C@H]2CN(c3nc(N4CCCC[C@H]4C)nc4c3CCCC4(F)F)C[C@@H]12.

What is the InChIKey of 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one?

The InChIKey is SOKZKQYVBZILFZ-GPXVUYHMSA-N. The full InChI is InChI=1S/3C22H30F2N4O.C20H24F2N4O/c3*1-13-6-3-4-9-28(13)21-25-19-15(7-5-8-22(19,23)24)20(26-21)27-11-17-16(10-14(2)29)18(17)12-27;1-11(27)8-13-14-9-25(10-15(13)14)17-12-2-3-20(21,22)16(12)23-18(24-17)26-7-6-19(26)4-5-19/h3*13,16-18H,3-12H2,1-2H3;13-15H,2-10H2,1H3/t13?,16?,17-,18+;2*13-,16?,17-,18+;13?,14-,15+/m.10./s1.

What are the key properties of 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one?

1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one has a molecular weight of 1587.95 g/mol, XLogP of 14.75, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[2-(4-azaspiro[2.3]hexan-4-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1S,5R)-3-[8,8-difluoro-2-(2-methylpiperidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one;1-[(1R,5S)-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]propan-2-one is sourced from PubChem (CID 165069779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).