N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride

C28H31ClFN3O2 — CID 159256027

IUPACN-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)Cc2cccc(F)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H30FN3O2.ClH/c1-20-7-9-21(10-8-20)26(33)19-23-5-3-6-25(29)27(23)30-28(34)22-11-13-24(14-12-22)32-16-4-15-31(2)17-18-32;/h3,5-14H,4,15-19H2,1-2H3,(H,30,34);1H
InChIKeyJNHHBWOOWLDKIQ-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.38
Rot. Bonds6

About N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride

N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride (PubChem CID 159256027) has the molecular formula C28H31ClFN3O2 and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
PubChem CID159256027
Molecular FormulaC28H31ClFN3O2
Molecular Weight496.03 g/mol
Exact Mass495.21
IUPAC NameN-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
SMILESCc1ccc(C(=O)Cc2cccc(F)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H30FN3O2.ClH/c1-20-7-9-21(10-8-20)26(33)19-23-5-3-6-25(29)27(23)30-28(34)22-11-13-24(14-12-22)32-16-4-15-31(2)17-18-32;/h3,5-14H,4,15-19H2,1-2H3,(H,30,34);1H
InChIKeyJNHHBWOOWLDKIQ-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide
CID 158962074
N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159029873
N-(2,6-difluorophenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046211
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
CID 59108378
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-methylbenzamide
CID 122357040

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride (CID 159256027) is N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride is Cc1ccc(C(=O)Cc2cccc(F)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl.
What is the InChIKey of N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?
The InChIKey is JNHHBWOOWLDKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2.ClH/c1-20-7-9-21(10-8-20)26(33)19-23-5-3-6-25(29)27(23)30-28(34)22-11-13-24(14-12-22)32-16-4-15-31(2)17-18-32;/h3,5-14H,4,15-19H2,1-2H3,(H,30,34);1H.
What are the key properties of N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride?
N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride has a molecular weight of 496.03 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 159256027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).