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

C18H17Cl2FN2O — CID 87029906

IUPAC(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17Cl2FN2O/c19-13-2-7-17(20)16(12-13)18(24)23-9-1-8-22(10-11-23)15-5-3-14(21)4-6-15/h2-7,12H,1,8-11H2
InChIKeyLLKGCMLFDWTGKZ-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.49
Rot. Bonds2

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

(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 87029906) has the molecular formula C18H17Cl2FN2O and a molecular weight of 367.25 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID87029906
Molecular FormulaC18H17Cl2FN2O
Molecular Weight367.25 g/mol
Exact Mass366.07
IUPAC Name(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17Cl2FN2O/c19-13-2-7-17(20)16(12-13)18(24)23-9-1-8-22(10-11-23)15-5-3-14(21)4-6-15/h2-7,12H,1,8-11H2
InChIKeyLLKGCMLFDWTGKZ-UHFFFAOYSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
(5-chloro-1H-indol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 113205820
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
[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

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone (CID 87029906) is (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(Cl)ccc1Cl)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LLKGCMLFDWTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O/c19-13-2-7-17(20)16(12-13)18(24)23-9-1-8-22(10-11-23)15-5-3-14(21)4-6-15/h2-7,12H,1,8-11H2.
What are the key properties of (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone?
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.25 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 87029906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).