N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C19H19BrFN3O2 — CID 112824347

IUPACN-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19BrFN3O2/c20-15-4-8-17(9-5-15)22-19(26)24-11-1-10-23(12-13-24)18(25)14-2-6-16(21)7-3-14/h2-9H,1,10-13H2,(H,22,26)
InChIKeyQKUPDFNYRBSIIM-UHFFFAOYSA-N
MW420.28 g/mol
LogP3.97
Rot. Bonds2

About N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 112824347) has the molecular formula C19H19BrFN3O2 and a molecular weight of 420.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID112824347
Molecular FormulaC19H19BrFN3O2
Molecular Weight420.28 g/mol
Exact Mass419.06
IUPAC NameN-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19BrFN3O2/c20-15-4-8-17(9-5-15)22-19(26)24-11-1-10-23(12-13-24)18(25)14-2-6-16(21)7-3-14/h2-9H,1,10-13H2,(H,22,26)
InChIKeyQKUPDFNYRBSIIM-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide
CID 78896272
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
4-(4-fluorobenzoyl)-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 78871756
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2-(4-fluorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 55698518
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543649
(9R,9aR)-9-(4-bromophenyl)-N-(4-fluorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 177228392

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 112824347) is N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Br)cc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QKUPDFNYRBSIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O2/c20-15-4-8-17(9-5-15)22-19(26)24-11-1-10-23(12-13-24)18(25)14-2-6-16(21)7-3-14/h2-9H,1,10-13H2,(H,22,26).
What are the key properties of N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 420.28 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112824347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).