[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone

C21H23N3O2 — CID 166391152

IUPAC[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
SMILESO=C(c1cccc2c1NCCO2)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C21H23N3O2/c25-21(18-7-4-8-19-20(18)22-9-10-26-19)24-14-16-11-17(24)13-23(16)12-15-5-2-1-3-6-15/h1-8,16-17,22H,9-14H2/t16-,17-/m0/s1
InChIKeyVJQJYGRYMYMBDS-IRXDYDNUSA-N
MW349.43 g/mol
LogP2.59
Rot. Bonds3

About [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone

[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone (PubChem CID 166391152) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
PubChem CID166391152
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
SMILESO=C(c1cccc2c1NCCO2)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C21H23N3O2/c25-21(18-7-4-8-19-20(18)22-9-10-26-19)24-14-16-11-17(24)13-23(16)12-15-5-2-1-3-6-15/h1-8,16-17,22H,9-14H2/t16-,17-/m0/s1
InChIKeyVJQJYGRYMYMBDS-IRXDYDNUSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone?
The IUPAC name of [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone (CID 166391152) is [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone.
What is the SMILES notation for [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone?
The canonical SMILES for [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone is O=C(c1cccc2c1NCCO2)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1.
What is the InChIKey of [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone?
The InChIKey is VJQJYGRYMYMBDS-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(18-7-4-8-19-20(18)22-9-10-26-19)24-14-16-11-17(24)13-23(16)12-15-5-2-1-3-6-15/h1-8,16-17,22H,9-14H2/t16-,17-/m0/s1.
What are the key properties of [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone?
[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone is sourced from PubChem (CID 166391152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).