N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C20H21BrFN3O2 — CID 112824486

IUPACN-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C20H21BrFN3O2/c1-14-13-17(7-8-18(14)21)23-20(27)25-10-2-9-24(11-12-25)19(26)15-3-5-16(22)6-4-15/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeySIQJUBKVOOCMRQ-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.28
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 112824486) has the molecular formula C20H21BrFN3O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID112824486
Molecular FormulaC20H21BrFN3O2
Molecular Weight434.31 g/mol
Exact Mass433.08
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C20H21BrFN3O2/c1-14-13-17(7-8-18(14)21)23-20(27)25-10-2-9-24(11-12-25)19(26)15-3-5-16(22)6-4-15/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeySIQJUBKVOOCMRQ-UHFFFAOYSA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide 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

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-(4-bromo-3-methylphenyl)piperazine-1-carboxamide
CID 82094622
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
4-(4-fluorobenzoyl)-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 78871756
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
4-(4-bromo-3-methylbenzoyl)-N-ethylpiperazine-1-carboxamide
CID 115769535
N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808548
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
N-(4-bromo-3-methylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111112986

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 112824486) is N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is Cc1cc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SIQJUBKVOOCMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2/c1-14-13-17(7-8-18(14)21)23-20(27)25-10-2-9-24(11-12-25)19(26)15-3-5-16(22)6-4-15/h3-8,13H,2,9-12H2,1H3,(H,23,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 434.31 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).