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

C19H20ClIN2O — CID 23937716

IUPAC(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C19H20ClIN2O/c20-18-8-2-1-7-17(18)19(24)23-10-4-9-22(11-12-23)14-15-5-3-6-16(21)13-15/h1-3,5-8,13H,4,9-12,14H2
InChIKeyXWWIOSMUFODOIN-UHFFFAOYSA-N
MW454.74 g/mol
LogP4.29
Rot. Bonds3

About (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone

(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23937716) has the molecular formula C19H20ClIN2O and a molecular weight of 454.74 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23937716
Molecular FormulaC19H20ClIN2O
Molecular Weight454.74 g/mol
Exact Mass454.03
IUPAC Name(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C19H20ClIN2O/c20-18-8-2-1-7-17(18)19(24)23-10-4-9-22(11-12-23)14-15-5-3-6-16(21)13-15/h1-3,5-8,13H,4,9-12,14H2
InChIKeyXWWIOSMUFODOIN-UHFFFAOYSA-N
XLogP4.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.74
LogP ≤ 54.29
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
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 23937651
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23937716) is (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1Cl)N1CCCN(Cc2cccc(I)c2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XWWIOSMUFODOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClIN2O/c20-18-8-2-1-7-17(18)19(24)23-10-4-9-22(11-12-23)14-15-5-3-6-16(21)13-15/h1-3,5-8,13H,4,9-12,14H2.
What are the key properties of (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 454.74 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).