methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

C24H22FN3O5 — CID 30465808

IUPACmethyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H22FN3O5/c1-33-17(29)13-24-19-18(21(30)28(22(19)31)16-5-3-2-4-6-16)20(14-7-9-15(25)10-8-14)27(24)12-11-26-23(24)32/h2-10,18-20H,11-13H2,1H3,(H,26,32)/t18-,19-,20+,24-/m0/s1
InChIKeyKHUAMRHIACJIPJ-KTIHBUSBSA-N
MW451.45 g/mol
LogP1.42
Rot. Bonds4

About methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (PubChem CID 30465808) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
PubChem CID30465808
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Namemethyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H22FN3O5/c1-33-17(29)13-24-19-18(21(30)28(22(19)31)16-5-3-2-4-6-16)20(14-7-9-15(25)10-8-14)27(24)12-11-26-23(24)32/h2-10,18-20H,11-13H2,1H3,(H,26,32)/t18-,19-,20+,24-/m0/s1
InChIKeyKHUAMRHIACJIPJ-KTIHBUSBSA-N
XLogP1.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 43854034
methyl 2-[(1S,2R,6R,7S)-4-(4-acetylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 97182727
methyl 2-[(1S,2R,6R,7R)-4-(4-acetylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 97182726
methyl 2-[(1S,2S,6R,7S)-7-(furan-2-yl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 124794002
methyl 2-[(1S,2R,6R,7S)-7-(4-methoxyphenyl)-4-(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98085158
ethyl 2-[(1R,2S,6S,7R)-4-(4-methylphenyl)-3,5,12-trioxo-7-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98211435
ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98829893
methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
CID 98299624
methyl (1S,3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 1211126
methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401897
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 15352806

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (CID 30465808) is methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(F)cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The InChIKey is KHUAMRHIACJIPJ-KTIHBUSBSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-33-17(29)13-24-19-18(21(30)28(22(19)31)16-5-3-2-4-6-16)20(14-7-9-15(25)10-8-14)27(24)12-11-26-23(24)32/h2-10,18-20H,11-13H2,1H3,(H,26,32)/t18-,19-,20+,24-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate has a molecular weight of 451.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6S,7S)-7-(4-fluorophenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 30465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).