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

C18H25IN2O — CID 23969373

IUPACcyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C18H25IN2O/c19-17-8-3-5-15(13-17)14-20-9-4-10-21(12-11-20)18(22)16-6-1-2-7-16/h3,5,8,13,16H,1-2,4,6-7,9-12,14H2
InChIKeyVQFGNINWLKOCPE-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.52
Rot. Bonds3

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

cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23969373) has the molecular formula C18H25IN2O and a molecular weight of 412.32 g/mol. Its IUPAC name is cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23969373
Molecular FormulaC18H25IN2O
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Namecyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C18H25IN2O/c19-17-8-3-5-15(13-17)14-20-9-4-10-21(12-11-20)18(22)16-6-1-2-7-16/h3,5,8,13,16H,1-2,4,6-7,9-12,14H2
InChIKeyVQFGNINWLKOCPE-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.52
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

cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
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-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
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
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23969373) is cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCCC1)N1CCCN(Cc2cccc(I)c2)CC1.
What is the InChIKey of cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VQFGNINWLKOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IN2O/c19-17-8-3-5-15(13-17)14-20-9-4-10-21(12-11-20)18(22)16-6-1-2-7-16/h3,5,8,13,16H,1-2,4,6-7,9-12,14H2.
What are the key properties of cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 412.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23969373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).