N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide

C18H16FN3O4 — CID 176915019

IUPACN-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide
SMILESO=C=C1CC[C@H](NC(=O)c2ccc(N3CC(C=O)C3)cc2F)C(=C=O)N1
InChIInChI=1S/C18H16FN3O4/c19-15-5-13(22-6-11(7-22)8-23)2-3-14(15)18(26)21-16-4-1-12(9-24)20-17(16)10-25/h2-3,5,8,11,16,20H,1,4,6-7H2,(H,21,26)/t16-/m0/s1
InChIKeyZHOQPSRMISGDEY-INIZCTEOSA-N
MW357.34 g/mol
LogP0.37
Rot. Bonds4

About N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide

N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide (PubChem CID 176915019) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide
PubChem CID176915019
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC NameN-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide
SMILESO=C=C1CC[C@H](NC(=O)c2ccc(N3CC(C=O)C3)cc2F)C(=C=O)N1
InChIInChI=1S/C18H16FN3O4/c19-15-5-13(22-6-11(7-22)8-23)2-3-14(15)18(26)21-16-4-1-12(9-24)20-17(16)10-25/h2-3,5,8,11,16,20H,1,4,6-7H2,(H,21,26)/t16-/m0/s1
InChIKeyZHOQPSRMISGDEY-INIZCTEOSA-N
XLogP0.37
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzamide
CID 176914974
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171626777
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
CID 177209122
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 177209166
1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid
CID 177209232
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
CID 122590391
N-cyclopropyl-2-fluoro-4-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 71081149
[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]azanium
CID 155583990
4-(2,7-diazaspiro[3.5]nonan-2-yl)-N-(2,6-dioxopiperidin-3-yl)-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 175975873
2-fluoro-N-methyl-4-piperazin-1-ylbenzamide
CID 133083293
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 113319880
N-[1-[2-fluoro-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenyl]-2,6-dimethylidenepiperidin-3-amine
CID 174246530

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide?
The IUPAC name of N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide (CID 176915019) is N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide?
The canonical SMILES for N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide is O=C=C1CC[C@H](NC(=O)c2ccc(N3CC(C=O)C3)cc2F)C(=C=O)N1.
What is the InChIKey of N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide?
The InChIKey is ZHOQPSRMISGDEY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-15-5-13(22-6-11(7-22)8-23)2-3-14(15)18(26)21-16-4-1-12(9-24)20-17(16)10-25/h2-3,5,8,11,16,20H,1,4,6-7H2,(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide?
N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide has a molecular weight of 357.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide is sourced from PubChem (CID 176915019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).