4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

C45H64F2N4O6 — CID 69059385

IUPAC4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
SMILESCCCCOC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21.COCCC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21
InChIInChI=1S/C23H33FN2O3.C22H31FN2O3/c1-3-4-9-28-20-11-18-6-7-19(12-20)25(18)13-16(2)14-26-21-10-17(24)5-8-22(21)29-15-23(26)27;1-15(12-24-18-4-5-19(24)10-16(9-18)7-8-27-2)13-25-20-11-17(23)3-6-21(20)28-14-22(25)26/h5,8,10,16,18-20H,3-4,6-7,9,11-15H2,1-2H3;3,6,11,15-16,18-19H,4-5,7-10,12-14H2,1-2H3
InChIKeySGSDHFIIWCZRCK-UHFFFAOYSA-N
MW795.02 g/mol
LogP7.47
Rot. Bonds15

About 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (PubChem CID 69059385) has the molecular formula C45H64F2N4O6 and a molecular weight of 795.02 g/mol. Its IUPAC name is 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
PubChem CID69059385
Molecular FormulaC45H64F2N4O6
Molecular Weight795.02 g/mol
Exact Mass794.48
IUPAC Name4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
SMILESCCCCOC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21.COCCC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21
InChIInChI=1S/C23H33FN2O3.C22H31FN2O3/c1-3-4-9-28-20-11-18-6-7-19(12-20)25(18)13-16(2)14-26-21-10-17(24)5-8-22(21)29-15-23(26)27;1-15(12-24-18-4-5-19(24)10-16(9-18)7-8-27-2)13-25-20-11-17(23)3-6-21(20)28-14-22(25)26/h5,8,10,16,18-20H,3-4,6-7,9,11-15H2,1-2H3;3,6,11,15-16,18-19H,4-5,7-10,12-14H2,1-2H3
InChIKeySGSDHFIIWCZRCK-UHFFFAOYSA-N
XLogP7.47
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (CID 69059385) is 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is CCCCOC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21.COCCC1CC2CCC(C1)N2CC(C)CN1C(=O)COc2ccc(F)cc21.
What is the InChIKey of 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The InChIKey is SGSDHFIIWCZRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3.C22H31FN2O3/c1-3-4-9-28-20-11-18-6-7-19(12-20)25(18)13-16(2)14-26-21-10-17(24)5-8-22(21)29-15-23(26)27;1-15(12-24-18-4-5-19(24)10-16(9-18)7-8-27-2)13-25-20-11-17(23)3-6-21(20)28-14-22(25)26/h5,8,10,16,18-20H,3-4,6-7,9,11-15H2,1-2H3;3,6,11,15-16,18-19H,4-5,7-10,12-14H2,1-2H3.
What are the key properties of 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one has a molecular weight of 795.02 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-butoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one;6-fluoro-4-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 69059385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).