ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

C27H26FN5O3 — CID 92892460

IUPACethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H26FN5O3/c1-3-36-24(34)16-29-27(35)32-17-22-18(2)30-33(21-11-5-4-6-12-21)26(22)31-14-8-13-23(31)25(32)19-9-7-10-20(28)15-19/h4-15,25H,3,16-17H2,1-2H3,(H,29,35)/t25-/m1/s1
InChIKeyJEXYMEOAOOJTEP-RUZDIDTESA-N
MW487.54 g/mol
LogP4.29
Rot. Bonds5

About ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (PubChem CID 92892460) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
PubChem CID92892460
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Nameethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H26FN5O3/c1-3-36-24(34)16-29-27(35)32-17-22-18(2)30-33(21-11-5-4-6-12-21)26(22)31-14-8-13-23(31)25(32)19-9-7-10-20(28)15-19/h4-15,25H,3,16-17H2,1-2H3,(H,29,35)/t25-/m1/s1
InChIKeyJEXYMEOAOOJTEP-RUZDIDTESA-N
XLogP4.29
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(9S)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92892459
ethyl 2-[[9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 46348438
ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92874014
(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874537
ethyl 3-[[(9S)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]propanoate
CID 92892333
ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92874159
N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348499
N-(2,4-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348516
N-(2,5-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348511
9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797818
9-(3-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797805
methyl 3-[[9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 46348518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (CID 92892460) is ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The InChIKey is JEXYMEOAOOJTEP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-3-36-24(34)16-29-27(35)32-17-22-18(2)30-33(21-11-5-4-6-12-21)26(22)31-14-8-13-23(31)25(32)19-9-7-10-20(28)15-19/h4-15,25H,3,16-17H2,1-2H3,(H,29,35)/t25-/m1/s1.
What are the key properties of ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate has a molecular weight of 487.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is sourced from PubChem (CID 92892460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).