N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C20H20BrF2N3O2 — CID 167956637

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(F)c1Br)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20BrF2N3O2/c21-18-15(3-1-4-17(18)23)13-24-20(28)26-10-2-9-25(11-12-26)19(27)14-5-7-16(22)8-6-14/h1,3-8H,2,9-13H2,(H,24,28)
InChIKeyUJMQKLODBLAWFX-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.79
Rot. Bonds3

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

N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 167956637) has the molecular formula C20H20BrF2N3O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID167956637
Molecular FormulaC20H20BrF2N3O2
Molecular Weight452.30 g/mol
Exact Mass451.07
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(F)c1Br)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20BrF2N3O2/c21-18-15(3-1-4-17(18)23)13-24-20(28)26-10-2-9-25(11-12-26)19(27)14-5-7-16(22)8-6-14/h1,3-8H,2,9-13H2,(H,24,28)
InChIKeyUJMQKLODBLAWFX-UHFFFAOYSA-N
XLogP3.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
N-[2-(2-fluorophenyl)ethyl]-4-(4-hydroxybenzoyl)piperazine-1-carboxamide
CID 87000027
N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167981604
N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808548
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
N-[2-(4-chlorophenyl)butyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808066

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 167956637) is N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is O=C(NCc1cccc(F)c1Br)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is UJMQKLODBLAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N3O2/c21-18-15(3-1-4-17(18)23)13-24-20(28)26-10-2-9-25(11-12-26)19(27)14-5-7-16(22)8-6-14/h1,3-8H,2,9-13H2,(H,24,28).
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 452.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167956637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).