[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C27H34FN3O2 — CID 55791589

IUPAC[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C27H34FN3O2/c1-20-15-21(2)17-24(16-20)27(33)31-11-3-5-23(19-31)26(32)30-12-4-10-29(13-14-30)18-22-6-8-25(28)9-7-22/h6-9,15-17,23H,3-5,10-14,18-19H2,1-2H3
InChIKeyWTKHBWYYBYPMTD-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.03
Rot. Bonds4

About [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55791589) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID55791589
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C27H34FN3O2/c1-20-15-21(2)17-24(16-20)27(33)31-11-3-5-23(19-31)26(32)30-12-4-10-29(13-14-30)18-22-6-8-25(28)9-7-22/h6-9,15-17,23H,3-5,10-14,18-19H2,1-2H3
InChIKeyWTKHBWYYBYPMTD-UHFFFAOYSA-N
XLogP4.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55789552
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 42958268
2-(4-fluorophenyl)-1-[3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55740764
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
N-cyclopropyl-2-[4-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide
CID 55789986
1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 55466088
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55792197
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone
CID 70769121
1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 55791589) is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WTKHBWYYBYPMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-20-15-21(2)17-24(16-20)27(33)31-11-3-5-23(19-31)26(32)30-12-4-10-29(13-14-30)18-22-6-8-25(28)9-7-22/h6-9,15-17,23H,3-5,10-14,18-19H2,1-2H3.
What are the key properties of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 451.59 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55791589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).