N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C22H25BrFN3O2 — CID 167808548

IUPACN-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Br)cccc1C(C)NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25BrFN3O2/c1-15-19(5-3-6-20(15)23)16(2)25-22(29)27-12-4-11-26(13-14-27)21(28)17-7-9-18(24)10-8-17/h3,5-10,16H,4,11-14H2,1-2H3,(H,25,29)
InChIKeyNWEYLFAEFUPHAZ-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.52
Rot. Bonds3

About N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 167808548) has the molecular formula C22H25BrFN3O2 and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID167808548
Molecular FormulaC22H25BrFN3O2
Molecular Weight462.36 g/mol
Exact Mass461.11
IUPAC NameN-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(Br)cccc1C(C)NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25BrFN3O2/c1-15-19(5-3-6-20(15)23)16(2)25-22(29)27-12-4-11-26(13-14-27)21(28)17-7-9-18(24)10-8-17/h3,5-10,16H,4,11-14H2,1-2H3,(H,25,29)
InChIKeyNWEYLFAEFUPHAZ-UHFFFAOYSA-N
XLogP4.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86923486
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167981604
4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 99626790
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167956637
N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167753221
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
N-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 167808548) is N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is Cc1c(Br)cccc1C(C)NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NWEYLFAEFUPHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O2/c1-15-19(5-3-6-20(15)23)16(2)25-22(29)27-12-4-11-26(13-14-27)21(28)17-7-9-18(24)10-8-17/h3,5-10,16H,4,11-14H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167808548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).