cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone

C16H21IN2O — CID 23828867

IUPACcyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C16H21IN2O/c17-15-4-1-3-13(11-15)12-18-7-2-8-19(10-9-18)16(20)14-5-6-14/h1,3-4,11,14H,2,5-10,12H2
InChIKeyZYIGGWOUFFKIPY-UHFFFAOYSA-N
MW384.26 g/mol
LogP2.74
Rot. Bonds3

About cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23828867) has the molecular formula C16H21IN2O and a molecular weight of 384.26 g/mol. Its IUPAC name is cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23828867
Molecular FormulaC16H21IN2O
Molecular Weight384.26 g/mol
Exact Mass384.07
IUPAC Namecyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C16H21IN2O/c17-15-4-1-3-13(11-15)12-18-7-2-8-19(10-9-18)16(20)14-5-6-14/h1,3-4,11,14H,2,5-10,12H2
InChIKeyZYIGGWOUFFKIPY-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 23937651
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 155937921
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23828867) is cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(Cc2cccc(I)c2)CC1.
What is the InChIKey of cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZYIGGWOUFFKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O/c17-15-4-1-3-13(11-15)12-18-7-2-8-19(10-9-18)16(20)14-5-6-14/h1,3-4,11,14H,2,5-10,12H2.
What are the key properties of cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 384.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23828867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).