3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one

C25H30N4O2 — CID 19037634

IUPAC3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one
SMILESCC(C)(C)C(=O)CN1C(=O)C(N=[N+]=[N-])CC(c2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)23(30)17-29-21(14-18-10-6-4-7-11-18)15-20(19-12-8-5-9-13-19)16-22(24(29)31)27-28-26/h4-13,20-22H,14-17H2,1-3H3
InChIKeyXDABUGLWZNNABK-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.30
Rot. Bonds6

About 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one

3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one (PubChem CID 19037634) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one.

Molecular Properties

Compound Name3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one
PubChem CID19037634
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one
SMILESCC(C)(C)C(=O)CN1C(=O)C(N=[N+]=[N-])CC(c2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-25(2,3)23(30)17-29-21(14-18-10-6-4-7-11-18)15-20(19-12-8-5-9-13-19)16-22(24(29)31)27-28-26/h4-13,20-22H,14-17H2,1-3H3
InChIKeyXDABUGLWZNNABK-UHFFFAOYSA-N
XLogP5.30
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one?
The IUPAC name of 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one (CID 19037634) is 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one.
What is the SMILES notation for 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one?
The canonical SMILES for 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one is CC(C)(C)C(=O)CN1C(=O)C(N=[N+]=[N-])CC(c2ccccc2)CC1Cc1ccccc1.
What is the InChIKey of 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one?
The InChIKey is XDABUGLWZNNABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2,3)23(30)17-29-21(14-18-10-6-4-7-11-18)15-20(19-12-8-5-9-13-19)16-22(24(29)31)27-28-26/h4-13,20-22H,14-17H2,1-3H3.
What are the key properties of 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one?
3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one has a molecular weight of 418.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-benzyl-1-(3,3-dimethyl-2-oxobutyl)-5-phenylazepan-2-one is sourced from PubChem (CID 19037634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).