N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide

C21H23BrFN3O2 — CID 78896272

IUPACN-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESO=C(CCN1CCCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrFN3O2/c22-17-4-8-19(9-5-17)24-20(27)10-13-25-11-1-12-26(15-14-25)21(28)16-2-6-18(23)7-3-16/h2-9H,1,10-15H2,(H,24,27)
InChIKeyRRLLOEDQGMQXNM-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.76
Rot. Bonds5

About N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide

N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 78896272) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide
PubChem CID78896272
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC NameN-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide
SMILESO=C(CCN1CCCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrFN3O2/c22-17-4-8-19(9-5-17)24-20(27)10-13-25-11-1-12-26(15-14-25)21(28)16-2-6-18(23)7-3-16/h2-9H,1,10-15H2,(H,24,27)
InChIKeyRRLLOEDQGMQXNM-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.76
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-[3-(4-bromoanilino)-3-oxopropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55951069
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
CID 54834872
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-(4-bromophenyl)-3-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]propanamide
CID 60508186
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
4-(3-pyrrolidin-1-ylpropanoylamino)benzamide
CID 110688218
2-[(4-fluorophenyl)methylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 24792509
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide (CID 78896272) is N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide is O=C(CCN1CCCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is RRLLOEDQGMQXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c22-17-4-8-19(9-5-17)24-20(27)10-13-25-11-1-12-26(15-14-25)21(28)16-2-6-18(23)7-3-16/h2-9H,1,10-15H2,(H,24,27).
What are the key properties of N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide?
N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 448.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 78896272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).