(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

C18H17F2IN2O — CID 86877196

IUPAC(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)ccc1I)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17F2IN2O/c19-13-2-5-15(6-3-13)22-8-1-9-23(11-10-22)18(24)16-12-14(20)4-7-17(16)21/h2-7,12H,1,8-11H2
InChIKeyOTBRUWFNFIMGBT-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.92
Rot. Bonds2

About (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone

(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 86877196) has the molecular formula C18H17F2IN2O and a molecular weight of 442.25 g/mol. Its IUPAC name is (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID86877196
Molecular FormulaC18H17F2IN2O
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)ccc1I)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17F2IN2O/c19-13-2-5-15(6-3-13)22-8-1-9-23(11-10-22)18(24)16-12-14(20)4-7-17(16)21/h2-7,12H,1,8-11H2
InChIKeyOTBRUWFNFIMGBT-UHFFFAOYSA-N
XLogP3.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.92
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

(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
aziridin-1-yl-(5-fluoro-2-iodophenyl)methanone
CID 130874927
(5-fluoro-2-iodophenyl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86905086
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 86877196) is (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(F)ccc1I)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OTBRUWFNFIMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2IN2O/c19-13-2-5-15(6-3-13)22-8-1-9-23(11-10-22)18(24)16-12-14(20)4-7-17(16)21/h2-7,12H,1,8-11H2.
What are the key properties of (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 442.25 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86877196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).