tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate

C15H22IN3O2 — CID 22053480

IUPACtert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cncc(I)c2)CC1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)19-6-4-5-18(7-8-19)13-9-12(16)10-17-11-13/h9-11H,4-8H2,1-3H3
InChIKeySVMPASJKJNKLDH-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 22053480) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID22053480
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Nametert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cncc(I)c2)CC1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)19-6-4-5-18(7-8-19)13-9-12(16)10-17-11-13/h9-11H,4-8H2,1-3H3
InChIKeySVMPASJKJNKLDH-UHFFFAOYSA-N
XLogP3.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.13
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

tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate (CID 22053480) is tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cncc(I)c2)CC1.
What is the InChIKey of tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SVMPASJKJNKLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)19-6-4-5-18(7-8-19)13-9-12(16)10-17-11-13/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 22053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).