tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate

C16H22IN3O3 — CID 86633425

IUPACtert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(I)ccn2)CC1
InChIInChI=1S/C16H22IN3O3/c1-16(2,3)23-15(22)20-8-4-7-19(9-10-20)14(21)13-11-12(17)5-6-18-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyMOXIMMZBRFXZHC-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 86633425) has the molecular formula C16H22IN3O3 and a molecular weight of 431.27 g/mol. Its IUPAC name is tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID86633425
Molecular FormulaC16H22IN3O3
Molecular Weight431.27 g/mol
Exact Mass431.07
IUPAC Nametert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(I)ccn2)CC1
InChIInChI=1S/C16H22IN3O3/c1-16(2,3)23-15(22)20-8-4-7-19(9-10-20)14(21)13-11-12(17)5-6-18-13/h5-6,11H,4,7-10H2,1-3H3
InChIKeyMOXIMMZBRFXZHC-UHFFFAOYSA-N
XLogP2.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 1987136
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CID 5771453
N,N-Diethylpicolinamide
CID 410739
US10689345, Example 215
CID 122598152
2-(N-methyl-1-pyridin-2-ylformamido)acetic acid
CID 16776132
N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 57416491
N-(2-oxoazepan-3-yl)pyridine-2-carboxamide
CID 44284573
propan-2-yl (1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 155542609
N,N-Dimethyl 2-pyridinecarboxamide
CID 12272694
N-Methyl-N-phenyl-2-pyridinecarboxamide
CID 571859
N,N-Dihexylpyridine-2-carboxamide
CID 603456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 86633425) is tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(I)ccn2)CC1.
What is the InChIKey of tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MOXIMMZBRFXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O3/c1-16(2,3)23-15(22)20-8-4-7-19(9-10-20)14(21)13-11-12(17)5-6-18-13/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 431.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86633425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).