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

C25H26FN5O2 — CID 46053438

IUPAC1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nc2)c1
InChIInChI=1S/C25H26FN5O2/c1-18-4-2-5-21(16-18)28-25(33)29-22-10-11-23(27-17-22)30-12-3-13-31(15-14-30)24(32)19-6-8-20(26)9-7-19/h2,4-11,16-17H,3,12-15H2,1H3,(H2,28,29,33)
InChIKeyDTWNJDCMWZCDPD-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.53
Rot. Bonds4

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

1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea (PubChem CID 46053438) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
PubChem CID46053438
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nc2)c1
InChIInChI=1S/C25H26FN5O2/c1-18-4-2-5-21(16-18)28-25(33)29-22-10-11-23(27-17-22)30-12-3-13-31(15-14-30)24(32)19-6-8-20(26)9-7-19/h2,4-11,16-17H,3,12-15H2,1H3,(H2,28,29,33)
InChIKeyDTWNJDCMWZCDPD-UHFFFAOYSA-N
XLogP4.53
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053467
N-[6-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42856893
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
CID 46053486
1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053513
2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea (CID 46053438) is 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nc2)c1.
What is the InChIKey of 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea?
The InChIKey is DTWNJDCMWZCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-18-4-2-5-21(16-18)28-25(33)29-22-10-11-23(27-17-22)30-12-3-13-31(15-14-30)24(32)19-6-8-20(26)9-7-19/h2,4-11,16-17H,3,12-15H2,1H3,(H2,28,29,33).
What are the key properties of 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea?
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea has a molecular weight of 447.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 46053438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).