1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide

C106H137F3N16O8 — CID 158914096

About 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide

1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 158914096) has the molecular formula C106H137F3N16O8 and a molecular weight of 1820.36 g/mol. Its IUPAC name is 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide
• PubChem CID: 158914096
• Molecular Formula: C106H137F3N16O8
• Molecular Weight: 1820.36 g/mol
• Exact Mass: 1819.08
• IUPAC Name: 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide
• SMILES: C.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CC=CC(=O)C5)CC4)C3)c2c1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CCC(=O)C5)CC4)C3)c2c1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CCCC(=O)C5)CC4)C3)c2c1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1
• InChI: InChI=1S/C27H36N4O2.C27H34N4O2.C26H34N4O2.C25H29F3N4O2.CH4/c2*1-18-5-6-20-11-12-28-27(25(20)13-18)29-15-26(33)30-22-16-31(17-22)23-9-7-19(8-10-23)21-3-2-4-24(32)14-21;1-17-2-3-19-10-11-27-26(24(19)12-17)28-14-25(32)29-21-15-30(16-21)22-7-4-18(5-8-22)20-6-9-23(31)13-20;26-25(27,28)18-5-8-22-21(11-18)24(31-15-30-22)29-12-20(33)10-16-13-32(14-16)19-6-3-17(4-7-19)23-2-1-9-34-23;/h5-6,11-13,19,21-23H,2-4,7-10,14-17H2,1H3,(H,28,29)(H,30,33);2,4-6,11-13,19,21-23H,3,7-10,14-17H2,1H3,(H,28,29)(H,30,33);2-3,10-12,18,20-22H,4-9,13-16H2,1H3,(H,27,28)(H,29,32);1-2,5,8,11,15-17,19,23H,3-4,6-7,9-10,12-14H2,(H,29,30,31);1H4
• InChIKey: JGZWWOFUVWPGKE-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 290.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.36
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide?

The IUPAC name of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide (CID 158914096) is 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide.

What is the SMILES notation for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide?

The canonical SMILES for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide is C.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CC=CC(=O)C5)CC4)C3)c2c1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CCC(=O)C5)CC4)C3)c2c1.Cc1ccc2ccnc(NCC(=O)NC3CN(C4CCC(C5CCCC(=O)C5)CC4)C3)c2c1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1.

What is the InChIKey of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide?

The InChIKey is JGZWWOFUVWPGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.C27H34N4O2.C26H34N4O2.C25H29F3N4O2.CH4/c2*1-18-5-6-20-11-12-28-27(25(20)13-18)29-15-26(33)30-22-16-31(17-22)23-9-7-19(8-10-23)21-3-2-4-24(32)14-21;1-17-2-3-19-10-11-27-26(24(19)12-17)28-14-25(32)29-21-15-30(16-21)22-7-4-18(5-8-22)20-6-9-23(31)13-20;26-25(27,28)18-5-8-22-21(11-18)24(31-15-30-22)29-12-20(33)10-16-13-32(14-16)19-6-3-17(4-7-19)23-2-1-9-34-23;/h5-6,11-13,19,21-23H,2-4,7-10,14-17H2,1H3,(H,28,29)(H,30,33);2,4-6,11-13,19,21-23H,3,7-10,14-17H2,1H3,(H,28,29)(H,30,33);2-3,10-12,18,20-22H,4-9,13-16H2,1H3,(H,27,28)(H,29,32);1-2,5,8,11,15-17,19,23H,3-4,6-7,9-10,12-14H2,(H,29,30,31);1H4.

What are the key properties of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide?

1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 1820.36 g/mol, XLogP of 16.71, 25 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(5-oxocyclohex-3-en-1-yl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclohexyl)cyclohexyl]azetidin-3-yl]acetamide;2-[(7-methylisoquinolin-1-yl)amino]-N-[1-[4-(3-oxocyclopentyl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 158914096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).