4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

C23H34N2O3 — CID 68910962

IUPAC4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
SMILESCCOCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H34N2O3/c1-3-27-11-10-18-12-19-8-9-20(13-18)24(19)14-17(2)15-25-21-6-4-5-7-22(21)28-16-23(25)26/h4-7,17-20H,3,8-16H2,1-2H3/t17?,18?,19-,20+
InChIKeyMFEAWMDTZJPYRO-KHSMEXAKSA-N
MW386.54 g/mol
LogP3.72
Rot. Bonds8

About 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one

4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (PubChem CID 68910962) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
PubChem CID68910962
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
SMILESCCOCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2ccccc21
InChIInChI=1S/C23H34N2O3/c1-3-27-11-10-18-12-19-8-9-20(13-18)24(19)14-17(2)15-25-21-6-4-5-7-22(21)28-16-23(25)26/h4-7,17-20H,3,8-16H2,1-2H3/t17?,18?,19-,20+
InChIKeyMFEAWMDTZJPYRO-KHSMEXAKSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one (CID 68910962) is 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is CCOCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
The InChIKey is MFEAWMDTZJPYRO-KHSMEXAKSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-3-27-11-10-18-12-19-8-9-20(13-18)24(19)14-17(2)15-25-21-6-4-5-7-22(21)28-16-23(25)26/h4-7,17-20H,3,8-16H2,1-2H3/t17?,18?,19-,20+.
What are the key properties of 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one?
4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one has a molecular weight of 386.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 68910962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).