1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one

C24H33ClFN3O3 — CID 91198842

IUPAC1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESC[C@H]1C[C@@H](O)CN(CCCCN2CCN(C(=O)C=Cc3ccc(F)c(Cl)c3)CCC2=O)C1
InChIInChI=1S/C24H33ClFN3O3/c1-18-14-20(30)17-27(16-18)9-2-3-10-28-12-13-29(11-8-24(28)32)23(31)7-5-19-4-6-22(26)21(25)15-19/h4-7,15,18,20,30H,2-3,8-14,16-17H2,1H3/t18-,20+/m0/s1
InChIKeyJIYDUWALVLGIDY-AZUAARDMSA-N
MW466.00 g/mol
LogP3.04
Rot. Bonds7

About 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one

1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one (PubChem CID 91198842) has the molecular formula C24H33ClFN3O3 and a molecular weight of 466.00 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
PubChem CID91198842
Molecular FormulaC24H33ClFN3O3
Molecular Weight466.00 g/mol
Exact Mass465.22
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
SMILESC[C@H]1C[C@@H](O)CN(CCCCN2CCN(C(=O)C=Cc3ccc(F)c(Cl)c3)CCC2=O)C1
InChIInChI=1S/C24H33ClFN3O3/c1-18-14-20(30)17-27(16-18)9-2-3-10-28-12-13-29(11-8-24(28)32)23(31)7-5-19-4-6-22(26)21(25)15-19/h4-7,15,18,20,30H,2-3,8-14,16-17H2,1H3/t18-,20+/m0/s1
InChIKeyJIYDUWALVLGIDY-AZUAARDMSA-N
XLogP3.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 25032186
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 90884070
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 77498490
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-hydroxypiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
CID 67087261
methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate
CID 58232142
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate
CID 67086987
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-[3-(3-hydroxy-4,4-dimethylpiperidin-1-yl)propyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172725291
1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-ethyl-1,4-diazepan-5-one
CID 26317705
(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one
CID 66999125

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one (CID 91198842) is 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one is C[C@H]1C[C@@H](O)CN(CCCCN2CCN(C(=O)C=Cc3ccc(F)c(Cl)c3)CCC2=O)C1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
The InChIKey is JIYDUWALVLGIDY-AZUAARDMSA-N. The full InChI is InChI=1S/C24H33ClFN3O3/c1-18-14-20(30)17-27(16-18)9-2-3-10-28-12-13-29(11-8-24(28)32)23(31)7-5-19-4-6-22(26)21(25)15-19/h4-7,15,18,20,30H,2-3,8-14,16-17H2,1H3/t18-,20+/m0/s1.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one?
1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one has a molecular weight of 466.00 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 91198842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).