2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C23H27ClFN3O2 — CID 87029935

IUPAC2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27ClFN3O2/c1-16(2)21(26-22(29)19-6-3-4-7-20(19)24)23(30)28-13-5-12-27(14-15-28)18-10-8-17(25)9-11-18/h3-4,6-11,16,21H,5,12-15H2,1-2H3,(H,26,29)
InChIKeyDLRWIKXOWYXTHH-UHFFFAOYSA-N
MW431.94 g/mol
LogP3.97
Rot. Bonds5

About 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 87029935) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID87029935
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27ClFN3O2/c1-16(2)21(26-22(29)19-6-3-4-7-20(19)24)23(30)28-13-5-12-27(14-15-28)18-10-8-17(25)9-11-18/h3-4,6-11,16,21H,5,12-15H2,1-2H3,(H,26,29)
InChIKeyDLRWIKXOWYXTHH-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55721102
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
2,4-dichloro-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24665615
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 87029935) is 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DLRWIKXOWYXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-16(2)21(26-22(29)19-6-3-4-7-20(19)24)23(30)28-13-5-12-27(14-15-28)18-10-8-17(25)9-11-18/h3-4,6-11,16,21H,5,12-15H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 431.94 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87029935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).