3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one

C18H24ClN3O2 — CID 126828120

IUPAC3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccnc(Cl)c1)N1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C18H24ClN3O2/c19-17-14-15(4-7-20-17)2-3-18(23)22-9-5-16(6-10-22)21-8-1-12-24-13-11-21/h2-4,7,14,16H,1,5-6,8-13H2
InChIKeyRPQXSKQSHIKPTI-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one

3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 126828120) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID126828120
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccnc(Cl)c1)N1CCC(N2CCCOCC2)CC1
InChIInChI=1S/C18H24ClN3O2/c19-17-14-15(4-7-20-17)2-3-18(23)22-9-5-16(6-10-22)21-8-1-12-24-13-11-21/h2-4,7,14,16H,1,5-6,8-13H2
InChIKeyRPQXSKQSHIKPTI-UHFFFAOYSA-N
XLogP2.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one
CID 126827213
3-[6-(1-cyclobutylpiperidin-4-yl)oxy-3-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
CID 90042227
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
N-[3-[(E)-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]acetamide
CID 44535682
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
4-morpholin-4-ylpiperidine-1-carbonyl chloride
CID 15700344
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
3-(4-hydroxy-3-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 90998248
[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
CID 46834033

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one (CID 126828120) is 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccnc(Cl)c1)N1CCC(N2CCCOCC2)CC1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RPQXSKQSHIKPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c19-17-14-15(4-7-20-17)2-3-18(23)22-9-5-16(6-10-22)21-8-1-12-24-13-11-21/h2-4,7,14,16H,1,5-6,8-13H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one?
3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 349.86 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126828120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).