(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H18ClF2N3O — CID 70724703

IUPAC(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H18ClF2N3O/c19-15-11-17(21)16(20)10-14(15)18(25)24-7-1-6-23(8-9-24)12-13-2-4-22-5-3-13/h2-5,10-11H,1,6-9,12H2
InChIKeyQXOVJPOFWPCURX-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.36
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70724703) has the molecular formula C18H18ClF2N3O and a molecular weight of 365.81 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70724703
Molecular FormulaC18H18ClF2N3O
Molecular Weight365.81 g/mol
Exact Mass365.11
IUPAC Name(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H18ClF2N3O/c19-15-11-17(21)16(20)10-14(15)18(25)24-7-1-6-23(8-9-24)12-13-2-4-22-5-3-13/h2-5,10-11H,1,6-9,12H2
InChIKeyQXOVJPOFWPCURX-UHFFFAOYSA-N
XLogP3.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5092390
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
(2,5-dichlorothiophen-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856983
(2-chlorofuran-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 106686183
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70724703) is (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QXOVJPOFWPCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O/c19-15-11-17(21)16(20)10-14(15)18(25)24-7-1-6-23(8-9-24)12-13-2-4-22-5-3-13/h2-5,10-11H,1,6-9,12H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 365.81 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70724703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).