3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H30F3N5O3S — CID 169261556

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(C(F)(F)F)ccc2O1
InChIInChI=1S/C31H30F3N5O3S/c1-4-21-15-39(16-24-26(42-21)7-8-27(35-24)31(32,33)34)14-20-12-19(11-18-9-10-43-30(18)20)23(13-28(40)41)22-5-6-25-29(17(22)2)36-37-38(25)3/h5-12,21,23H,4,13-16H2,1-3H3,(H,40,41)/t21-,23?/m1/s1
InChIKeyLYBCERZZTOSSIV-FKHAVUOCSA-N
MW609.67 g/mol
LogP6.69
Rot. Bonds7

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261556) has the molecular formula C31H30F3N5O3S and a molecular weight of 609.67 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261556
Molecular FormulaC31H30F3N5O3S
Molecular Weight609.67 g/mol
Exact Mass609.20
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(C(F)(F)F)ccc2O1
InChIInChI=1S/C31H30F3N5O3S/c1-4-21-15-39(16-24-26(42-21)7-8-27(35-24)31(32,33)34)14-20-12-19(11-18-9-10-43-30(18)20)23(13-28(40)41)22-5-6-25-29(17(22)2)36-37-38(25)3/h5-12,21,23H,4,13-16H2,1-3H3,(H,40,41)/t21-,23?/m1/s1
InChIKeyLYBCERZZTOSSIV-FKHAVUOCSA-N
XLogP6.69
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261556) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)Cc2nc(C(F)(F)F)ccc2O1.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is LYBCERZZTOSSIV-FKHAVUOCSA-N. The full InChI is InChI=1S/C31H30F3N5O3S/c1-4-21-15-39(16-24-26(42-21)7-8-27(35-24)31(32,33)34)14-20-12-19(11-18-9-10-43-30(18)20)23(13-28(40)41)22-5-6-25-29(17(22)2)36-37-38(25)3/h5-12,21,23H,4,13-16H2,1-3H3,(H,40,41)/t21-,23?/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 609.67 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R)-2-ethyl-7-(trifluoromethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).