methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate

C29H26FN7O4 — CID 176628913

IUPACmethyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4F)n2)C3)n1C
InChIInChI=1S/C29H26FN7O4/c1-35-22(29(40)41-3)11-12-24(35)37-15-17-13-19(28(39)36(2)20-9-6-10-21(37)25(17)20)31-27(38)26-32-23(33-34-26)14-16-7-4-5-8-18(16)30/h4-12,15,19H,13-14H2,1-3H3,(H,31,38)(H,32,33,34)/t19-/m0/s1
InChIKeyJIZVXDBXVAMCKE-IBGZPJMESA-N
MW555.57 g/mol
LogP2.92
Rot. Bonds6

About methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate

methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate (PubChem CID 176628913) has the molecular formula C29H26FN7O4 and a molecular weight of 555.57 g/mol. Its IUPAC name is methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
PubChem CID176628913
Molecular FormulaC29H26FN7O4
Molecular Weight555.57 g/mol
Exact Mass555.20
IUPAC Namemethyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4F)n2)C3)n1C
InChIInChI=1S/C29H26FN7O4/c1-35-22(29(40)41-3)11-12-24(35)37-15-17-13-19(28(39)36(2)20-9-6-10-21(37)25(17)20)31-27(38)26-32-23(33-34-26)14-16-7-4-5-8-18(16)30/h4-12,15,19H,13-14H2,1-3H3,(H,31,38)(H,32,33,34)/t19-/m0/s1
InChIKeyJIZVXDBXVAMCKE-IBGZPJMESA-N
XLogP2.92
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628870
methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
CID 176628984
5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628846
5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628865
5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 160817541
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226038
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166786235
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166773056
5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628850

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate (CID 176628913) is methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4F)n2)C3)n1C.
What is the InChIKey of methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The InChIKey is JIZVXDBXVAMCKE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26FN7O4/c1-35-22(29(40)41-3)11-12-24(35)37-15-17-13-19(28(39)36(2)20-9-6-10-21(37)25(17)20)31-27(38)26-32-23(33-34-26)14-16-7-4-5-8-18(16)30/h4-12,15,19H,13-14H2,1-3H3,(H,31,38)(H,32,33,34)/t19-/m0/s1.
What are the key properties of methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate has a molecular weight of 555.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 176628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).