4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide

C26H26FN3O3 — CID 112824763

IUPAC4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)N3CCCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O3/c1-19-3-11-23(12-4-19)33-24-13-9-22(10-14-24)28-26(32)30-16-2-15-29(17-18-30)25(31)20-5-7-21(27)8-6-20/h3-14H,2,15-18H2,1H3,(H,28,32)
InChIKeyXXUJOBLORCGJLS-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.31
Rot. Bonds4

About 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide

4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 112824763) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID112824763
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)N3CCCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O3/c1-19-3-11-23(12-4-19)33-24-13-9-22(10-14-24)28-26(32)30-16-2-15-29(17-18-30)25(31)20-5-7-21(27)8-6-20/h3-14H,2,15-18H2,1H3,(H,28,32)
InChIKeyXXUJOBLORCGJLS-UHFFFAOYSA-N
XLogP5.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
4-(4-chlorobenzoyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 55560081
[4-(4-fluorophenoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610437
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4-(4-fluorobenzoyl)-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 78871756
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
(4-fluorophenyl)-[4-(4-methylanilino)piperidin-1-yl]methanone
CID 3936684
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 112824763) is 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide is Cc1ccc(Oc2ccc(NC(=O)N3CCCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XXUJOBLORCGJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-19-3-11-23(12-4-19)33-24-13-9-22(10-14-24)28-26(32)30-16-2-15-29(17-18-30)25(31)20-5-7-21(27)8-6-20/h3-14H,2,15-18H2,1H3,(H,28,32).
What are the key properties of 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112824763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).