1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one

C24H24ClN3O3 — CID 170513903

IUPAC1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(C(=O)c3ccc(N4CCC(=O)CC4)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C24H24ClN3O3/c1-24(2)22(31-19-8-9-21(26-3)20(25)14-19)15-28(24)23(30)16-4-6-17(7-5-16)27-12-10-18(29)11-13-27/h4-9,14,22H,10-13,15H2,1-2H3/t22-/m0/s1
InChIKeyXXGHJOOTCSBGAO-QFIPXVFZSA-N
MW437.93 g/mol
LogP4.74
Rot. Bonds4

About 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one

1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one (PubChem CID 170513903) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
PubChem CID170513903
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(C(=O)c3ccc(N4CCC(=O)CC4)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C24H24ClN3O3/c1-24(2)22(31-19-8-9-21(26-3)20(25)14-19)15-28(24)23(30)16-4-6-17(7-5-16)27-12-10-18(29)11-13-27/h4-9,14,22H,10-13,15H2,1-2H3/t22-/m0/s1
InChIKeyXXGHJOOTCSBGAO-QFIPXVFZSA-N
XLogP4.74
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one with MolForge

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Related Compounds

[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 170513738
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
CID 158779245
5-[4-[4-[4-[8-(3-chloro-4-isocyanophenoxy)-3-azabicyclo[3.2.1]octane-3-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022545
3-[5-[4-[4-[4-[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]piperidin-1-yl]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
CID 169022531
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 170513896
tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate
CID 166046296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one?
The IUPAC name of 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one (CID 170513903) is 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one is [C-]#[N+]c1ccc(O[C@H]2CN(C(=O)c3ccc(N4CCC(=O)CC4)cc3)C2(C)C)cc1Cl.
What is the InChIKey of 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one?
The InChIKey is XXGHJOOTCSBGAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-24(2)22(31-19-8-9-21(26-3)20(25)14-19)15-28(24)23(30)16-4-6-17(7-5-16)27-12-10-18(29)11-13-27/h4-9,14,22H,10-13,15H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one?
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one has a molecular weight of 437.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one is sourced from PubChem (CID 170513903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).