1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

C24H23ClFN5O2 — CID 46053467

IUPAC1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)nc1)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClFN5O2/c25-20-7-1-2-8-21(20)29-24(33)28-19-9-10-22(27-16-19)30-11-4-12-31(14-13-30)23(32)17-5-3-6-18(26)15-17/h1-3,5-10,15-16H,4,11-14H2,(H2,28,29,33)
InChIKeyKXACNILCSXCHOE-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.87
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 46053467) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
PubChem CID46053467
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)nc1)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClFN5O2/c25-20-7-1-2-8-21(20)29-24(33)28-19-9-10-22(27-16-19)30-11-4-12-31(14-13-30)23(32)17-5-3-6-18(26)15-17/h1-3,5-10,15-16H,4,11-14H2,(H2,28,29,33)
InChIKeyKXACNILCSXCHOE-UHFFFAOYSA-N
XLogP4.87
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83290375
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 42850132
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46157099
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 42857231
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(3-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 16730301

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 46053467) is 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2CCCN(C(=O)c3cccc(F)c3)CC2)nc1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
The InChIKey is KXACNILCSXCHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c25-20-7-1-2-8-21(20)29-24(33)28-19-9-10-22(27-16-19)30-11-4-12-31(14-13-30)23(32)17-5-3-6-18(26)15-17/h1-3,5-10,15-16H,4,11-14H2,(H2,28,29,33).
What are the key properties of 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?
1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 467.93 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 46053467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).