4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane

C111H160F5N11O14 — CID 161084323

About 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane

4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane (PubChem CID 161084323) has the molecular formula C111H160F5N11O14 and a molecular weight of 1967.55 g/mol. Its IUPAC name is 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane.

Molecular Properties

• Compound Name: 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane
• PubChem CID: 161084323
• Molecular Formula: C111H160F5N11O14
• Molecular Weight: 1967.55 g/mol
• Exact Mass: 1966.21
• IUPAC Name: 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane
• SMILES: C.C.C.CC(CN1C(=O)COc2ccccc21)CN1C2CCC1CC(=NOCC1CC1)C2.CCCCC1(O)CC2CCC(C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.O=C1COc2cc(F)ccc2N1CCCN1CCC(CCC(F)(F)C(F)F)CC1.O=C1COc2ccccc2N1CCCN1C2CCC1CC(OCC1CC1)C2.O=C1COc2ccccc2N1CCCN1CCC(OCC2CC2)CC1
• InChI: InChI=1S/C23H31N3O3.C23H34N2O3.C22H30N2O3.C20H25F5N2O2.C20H28N2O3.3CH4/c1-16(13-26-21-4-2-3-5-22(21)28-15-23(26)27)12-25-19-8-9-20(25)11-18(10-19)24-29-14-17-6-7-17;1-3-4-11-23(27)12-18-9-10-19(13-23)24(18)14-17(2)15-25-20-7-5-6-8-21(20)28-16-22(25)26;25-22-15-27-21-5-2-1-4-20(21)24(22)11-3-10-23-17-8-9-18(23)13-19(12-17)26-14-16-6-7-16;21-15-2-3-16-17(12-15)29-13-18(28)27(16)9-1-8-26-10-5-14(6-11-26)4-7-20(24,25)19(22)23;23-20-15-25-19-5-2-1-4-18(19)22(20)11-3-10-21-12-8-17(9-13-21)24-14-16-6-7-16;;;/h2-5,16-17,19-20H,6-15H2,1H3;5-8,17-19,27H,3-4,9-16H2,1-2H3;1-2,4-5,16-19H,3,6-15H2;2-3,12,14,19H,1,4-11,13H2;1-2,4-5,16-17H,3,6-15H2;3*1H4/t;17-,18?,19?,23?;;;;;;/m.1....../s1
• InChIKey: UGHQTVGZFZRSGN-HHRGSGSLSA-N
• XLogP: 19.21
• TPSA: 224.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.55
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane?

The IUPAC name of 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane (CID 161084323) is 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane.

What is the SMILES notation for 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane?

The canonical SMILES for 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane is C.C.C.CC(CN1C(=O)COc2ccccc21)CN1C2CCC1CC(=NOCC1CC1)C2.CCCCC1(O)CC2CCC(C1)N2C[C@@H](C)CN1C(=O)COc2ccccc21.O=C1COc2cc(F)ccc2N1CCCN1CCC(CCC(F)(F)C(F)F)CC1.O=C1COc2ccccc2N1CCCN1C2CCC1CC(OCC1CC1)C2.O=C1COc2ccccc2N1CCCN1CCC(OCC2CC2)CC1.

What is the InChIKey of 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane?

The InChIKey is UGHQTVGZFZRSGN-HHRGSGSLSA-N. The full InChI is InChI=1S/C23H31N3O3.C23H34N2O3.C22H30N2O3.C20H25F5N2O2.C20H28N2O3.3CH4/c1-16(13-26-21-4-2-3-5-22(21)28-15-23(26)27)12-25-19-8-9-20(25)11-18(10-19)24-29-14-17-6-7-17;1-3-4-11-23(27)12-18-9-10-19(13-23)24(18)14-17(2)15-25-20-7-5-6-8-21(20)28-16-22(25)26;25-22-15-27-21-5-2-1-4-20(21)24(22)11-3-10-23-17-8-9-18(23)13-19(12-17)26-14-16-6-7-16;21-15-2-3-16-17(12-15)29-13-18(28)27(16)9-1-8-26-10-5-14(6-11-26)4-7-20(24,25)19(22)23;23-20-15-25-19-5-2-1-4-18(19)22(20)11-3-10-21-12-8-17(9-13-21)24-14-16-6-7-16;;;/h2-5,16-17,19-20H,6-15H2,1H3;5-8,17-19,27H,3-4,9-16H2,1-2H3;1-2,4-5,16-19H,3,6-15H2;2-3,12,14,19H,1,4-11,13H2;1-2,4-5,16-17H,3,6-15H2;3*1H4/t;17-,18?,19?,23?;;;;;;/m.1....../s1.

What are the key properties of 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane?

4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane has a molecular weight of 1967.55 g/mol, XLogP of 19.21, 36 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-(3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one;4-[3-[3-(cyclopropylmethoxyimino)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one;4-[3-[4-(cyclopropylmethoxy)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;7-fluoro-4-[3-[4-(3,3,4,4-tetrafluorobutyl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one;methane is sourced from PubChem (CID 161084323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).