methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate

C27H25F3INO5 — CID 162565715

IUPACmethyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)C(COC(C)=O)CC1CC1C3I
InChIInChI=1S/C27H25F3INO5/c1-13(33)36-12-16-8-15-9-17(15)23(31)18-10-19(37-11-14-6-4-3-5-7-14)24-21(20(16)18)22(26(34)35-2)25(32-24)27(28,29)30/h3-7,10,15-17,23,32H,8-9,11-12H2,1-2H3
InChIKeyXIJDHCKKNZRUIT-UHFFFAOYSA-N
MW627.40 g/mol
LogP6.71
Rot. Bonds6

About methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate

methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate (PubChem CID 162565715) has the molecular formula C27H25F3INO5 and a molecular weight of 627.40 g/mol. Its IUPAC name is methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate
PubChem CID162565715
Molecular FormulaC27H25F3INO5
Molecular Weight627.40 g/mol
Exact Mass627.07
IUPAC Namemethyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)C(COC(C)=O)CC1CC1C3I
InChIInChI=1S/C27H25F3INO5/c1-13(33)36-12-16-8-15-9-17(15)23(31)18-10-19(37-11-14-6-4-3-5-7-14)24-21(20(16)18)22(26(34)35-2)25(32-24)27(28,29)30/h3-7,10,15-17,23,32H,8-9,11-12H2,1-2H3
InChIKeyXIJDHCKKNZRUIT-UHFFFAOYSA-N
XLogP6.71
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.40
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate with MolForge

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Related Compounds

6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
CID 57186045
(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 22872751
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
CID 91930485
2-methoxy-6-phenylmethoxy-4-(trifluoromethyl)benzamide
CID 58062859
methyl 2-(2-hydroxyethyl)-3-methyl-4,6-bis(phenylmethoxy)benzoate
CID 90870872
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491
(1R,3S,5R,6R)-6-amino-N-(3-fluoro-4-phenylmethoxyphenyl)bicyclo[3.2.0]heptane-3-carboxamide
CID 166270447
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate?
The IUPAC name of methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate (CID 162565715) is methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate.
What is the SMILES notation for methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate?
The canonical SMILES for methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(OCc3ccccc3)cc3c(c12)C(COC(C)=O)CC1CC1C3I.
What is the InChIKey of methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate?
The InChIKey is XIJDHCKKNZRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3INO5/c1-13(33)36-12-16-8-15-9-17(15)23(31)18-10-19(37-11-14-6-4-3-5-7-14)24-21(20(16)18)22(26(34)35-2)25(32-24)27(28,29)30/h3-7,10,15-17,23,32H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate?
methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate has a molecular weight of 627.40 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-(acetyloxymethyl)-10-iodo-7-phenylmethoxy-4-(trifluoromethyl)-5-azatetracyclo[7.6.0.02,6.011,13]pentadeca-1,3,6,8-tetraene-3-carboxylate is sourced from PubChem (CID 162565715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).