[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C17H27N3O3 — CID 126431559

IUPAC[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESCN(C)C[C@@]1(O)CCCN(C(=O)c2onc3c2CCCC3)CC1
InChIInChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-5-10-20(11-9-17)16(21)15-13-6-3-4-7-14(13)18-23-15/h22H,3-12H2,1-2H3/t17-/m1/s1
InChIKeyGGONZMRRMZXRLE-QGZVFWFLSA-N
MW321.42 g/mol
LogP1.47
Rot. Bonds3

About [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 126431559) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID126431559
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESCN(C)C[C@@]1(O)CCCN(C(=O)c2onc3c2CCCC3)CC1
InChIInChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-5-10-20(11-9-17)16(21)15-13-6-3-4-7-14(13)18-23-15/h22H,3-12H2,1-2H3/t17-/m1/s1
InChIKeyGGONZMRRMZXRLE-QGZVFWFLSA-N
XLogP1.47
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 126431559) is [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is CN(C)C[C@@]1(O)CCCN(C(=O)c2onc3c2CCCC3)CC1.
What is the InChIKey of [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is GGONZMRRMZXRLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-5-10-20(11-9-17)16(21)15-13-6-3-4-7-14(13)18-23-15/h22H,3-12H2,1-2H3/t17-/m1/s1.
What are the key properties of [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 126431559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).