(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one

C19H28N4O — CID 24789362

IUPAC(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(13-11-16)14-12-17(21-22-20)15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyDIUXHIQZMQHKSB-SJORKVTESA-N
MW328.46 g/mol
LogP5.10
Rot. Bonds5

About (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one

(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one (PubChem CID 24789362) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one
PubChem CID24789362
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(13-11-16)14-12-17(21-22-20)15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyDIUXHIQZMQHKSB-SJORKVTESA-N
XLogP5.10
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-Benzylazepan-2-one
CID 1491068
1-(4-Benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 71524039
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
CID 24761248
(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
CID 24789451
(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
CID 24793503
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 25011538
(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742718
2,3-Diphenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 71462298
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-benzyl-1,4-diazepan-5-one
CID 24761305
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 24761348
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-benzyl-1,4-diazepan-5-one
CID 24766932

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one?
The IUPAC name of (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one (CID 24789362) is (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one?
The canonical SMILES for (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one is CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1.
What is the InChIKey of (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one?
The InChIKey is DIUXHIQZMQHKSB-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(13-11-16)14-12-17(21-22-20)15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one?
(5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one has a molecular weight of 328.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-3-azido-3-phenylpropyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 24789362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).