4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one

C19H29N5O — CID 25011538

IUPAC4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C19H29N5O/c1-16(2)14-18(15-21-22-20)24-13-12-23(11-9-19(24)25)10-8-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3/t18-/m0/s1
InChIKeyAJLGXRQPXIMHGN-SFHVURJKSA-N
MW343.47 g/mol
LogP3.49
Rot. Bonds8

About 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one

4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one (PubChem CID 25011538) has the molecular formula C19H29N5O and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
PubChem CID25011538
Molecular FormulaC19H29N5O
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC Name4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C19H29N5O/c1-16(2)14-18(15-21-22-20)24-13-12-23(11-9-19(24)25)10-8-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3/t18-/m0/s1
InChIKeyAJLGXRQPXIMHGN-SFHVURJKSA-N
XLogP3.49
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.49
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'}

Analyze 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6433185
CID 6433185
CID 6433297
CID 6433297
CID 24761225
CID 24761225
CID 24761231
CID 24761231
CID 24761232
CID 24761232
CID 24761248
CID 24761248
CID 24793503
CID 24793503
CID 71462298
CID 71462298
CID 9942
CID 9942
CID 20055308
CID 20055308
CID 24761233
CID 24761233
CID 24761269
CID 24761269

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one (CID 25011538) is 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one is CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(CCc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is AJLGXRQPXIMHGN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N5O/c1-16(2)14-18(15-21-22-20)24-13-12-23(11-9-19(24)25)10-8-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 343.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 25011538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).