8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid

C37H49FN6O6 — CID 176773922

IUPAC8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid
SMILESC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1ncc(C(=O)O)n21
InChIInChI=1S/C37H49FN6O6/c1-23-17-41(28(18-40-12-13-49-21-24(40)2)19-42(23)35(48)50-36(3,4)5)20-31(45)43-22-37(6,7)32-29(43)15-26(14-25-8-10-27(38)11-9-25)33-39-16-30(34(46)47)44(32)33/h8-11,15-16,23-24,28H,12-14,17-22H2,1-7H3,(H,46,47)/t23-,24-,28+/m1/s1
InChIKeyOLEUKWGZWXQNHE-GKAFBRTNSA-N
MW692.83 g/mol
LogP4.42
Rot. Bonds7

About 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid

8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid (PubChem CID 176773922) has the molecular formula C37H49FN6O6 and a molecular weight of 692.83 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid
PubChem CID176773922
Molecular FormulaC37H49FN6O6
Molecular Weight692.83 g/mol
Exact Mass692.37
IUPAC Name8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid
SMILESC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1ncc(C(=O)O)n21
InChIInChI=1S/C37H49FN6O6/c1-23-17-41(28(18-40-12-13-49-21-24(40)2)19-42(23)35(48)50-36(3,4)5)20-31(45)43-22-37(6,7)32-29(43)15-26(14-25-8-10-27(38)11-9-25)33-39-16-30(34(46)47)44(32)33/h8-11,15-16,23-24,28H,12-14,17-22H2,1-7H3,(H,46,47)/t23-,24-,28+/m1/s1
InChIKeyOLEUKWGZWXQNHE-GKAFBRTNSA-N
XLogP4.42
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid with MolForge

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Related Compounds

[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 118590420
N-benzyl-N-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 16190225
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-morpholinopyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54585520
US9884868, Example 291''
CID 122510425
US9884868, Example 274C''
CID 122510556
US11247989, Example 50
CID 132168888
5-(3-fluorophenyl)-3-hydroxy-4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one
CID 5742159
[8-(4-Fluorophenyl)imidazo[1,2-a]pyrazin-2-yl](morpholino)methanone
CID 53189025
US12077531, Ex. No. 63
CID 146451116
methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965009
methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965110
4-{2,8-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-5-(2-fluorophenyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
CID 6078422

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid (CID 176773922) is 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c1ncc(C(=O)O)n21.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid?
The InChIKey is OLEUKWGZWXQNHE-GKAFBRTNSA-N. The full InChI is InChI=1S/C37H49FN6O6/c1-23-17-41(28(18-40-12-13-49-21-24(40)2)19-42(23)35(48)50-36(3,4)5)20-31(45)43-22-37(6,7)32-29(43)15-26(14-25-8-10-27(38)11-9-25)33-39-16-30(34(46)47)44(32)33/h8-11,15-16,23-24,28H,12-14,17-22H2,1-7H3,(H,46,47)/t23-,24-,28+/m1/s1.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid?
8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid has a molecular weight of 692.83 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid is sourced from PubChem (CID 176773922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).