N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride

C20H23ClFN3O2 — CID 119418666

IUPACN-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride
SMILESCc1cccc(C(=O)N2CCCNCC2)c1NC(=O)c1ccccc1F.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-14-6-4-8-16(20(26)24-12-5-10-22-11-13-24)18(14)23-19(25)15-7-2-3-9-17(15)21;/h2-4,6-9,22H,5,10-13H2,1H3,(H,23,25);1H
InChIKeyUPVHFAZGLPWXIA-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.24
Rot. Bonds3

About N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride

N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride (PubChem CID 119418666) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride
PubChem CID119418666
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC NameN-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride
SMILESCc1cccc(C(=O)N2CCCNCC2)c1NC(=O)c1ccccc1F.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-14-6-4-8-16(20(26)24-12-5-10-22-11-13-24)18(14)23-19(25)15-7-2-3-9-17(15)21;/h2-4,6-9,22H,5,10-13H2,1H3,(H,23,25);1H
InChIKeyUPVHFAZGLPWXIA-UHFFFAOYSA-N
XLogP3.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429147
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
2,5-dichloro-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55643315
2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 86905517
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
CID 119414587
4-cyano-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 86980033
2-[(2-fluorobenzoyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylbenzamide;hydrochloride
CID 120945848
N-(2,6-dimethylphenyl)-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019038
2-[(2-fluorobenzoyl)amino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119538084
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride (CID 119418666) is N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride is Cc1cccc(C(=O)N2CCCNCC2)c1NC(=O)c1ccccc1F.Cl.
What is the InChIKey of N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride?
The InChIKey is UPVHFAZGLPWXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c1-14-6-4-8-16(20(26)24-12-5-10-22-11-13-24)18(14)23-19(25)15-7-2-3-9-17(15)21;/h2-4,6-9,22H,5,10-13H2,1H3,(H,23,25);1H.
What are the key properties of N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride?
N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepane-1-carbonyl)-6-methylphenyl]-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119418666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).