N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C24H23FN2O3 — CID 22421982

IUPACN-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc(F)cc3)C4C2=O)cc1
InChIInChI=1S/C24H23FN2O3/c1-15-2-4-17(5-3-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-16-6-8-18(25)9-7-16/h2-11,19-21H,12-14H2,1H3,(H,26,28)
InChIKeyLMPNRSPIMFUXTJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.73
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 22421982) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID22421982
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc(F)cc3)C4C2=O)cc1
InChIInChI=1S/C24H23FN2O3/c1-15-2-4-17(5-3-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-16-6-8-18(25)9-7-16/h2-11,19-21H,12-14H2,1H3,(H,26,28)
InChIKeyLMPNRSPIMFUXTJ-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307639
Ethyl 2-[4-oxo-6-(2-phenylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308085
Ethyl 2-[6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309435
Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
N-butyl-2-(2-chlorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3244702
N-(3-methoxypropyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3245502
3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248226
(2S,4R)-1-[(3R,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139947
3-Isopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 646943
3-Allyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 652361
tert-butyl ((2-benzyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-4-yl)methyl)carbamate
CID 2832294
2-benzyl-N-cyclopropyl-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3236266

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 22421982) is N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccc(F)cc3)C4C2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is LMPNRSPIMFUXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-15-2-4-17(5-3-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-16-6-8-18(25)9-7-16/h2-11,19-21H,12-14H2,1H3,(H,26,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 22421982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).