2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C22H27F2N3O — CID 87015655

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-17(22(28)25(2)16-18-5-3-6-20(24)15-18)26-11-4-12-27(14-13-26)21-9-7-19(23)8-10-21/h3,5-10,15,17H,4,11-14,16H2,1-2H3
InChIKeyQKOPAHVDUZRRBC-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.52
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 87015655) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID87015655
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27F2N3O/c1-17(22(28)25(2)16-18-5-3-6-20(24)15-18)26-11-4-12-27(14-13-26)21-9-7-19(23)8-10-21/h3,5-10,15,17H,4,11-14,16H2,1-2H3
InChIKeyQKOPAHVDUZRRBC-UHFFFAOYSA-N
XLogP3.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943
1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 24580188
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
N,N-diethyl-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86870583
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8721373
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8546713
N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide
CID 112843115
(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953902
N-[(3-fluorophenyl)methyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-methylpropanamide
CID 42931732

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 87015655) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is CC(C(=O)N(C)Cc1cccc(F)c1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is QKOPAHVDUZRRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-17(22(28)25(2)16-18-5-3-6-20(24)15-18)26-11-4-12-27(14-13-26)21-9-7-19(23)8-10-21/h3,5-10,15,17H,4,11-14,16H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 387.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 87015655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).