(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

C31H30F3N5O4S — CID 169261580

IUPAC(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C(F)(F)F)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C31H30F3N5O4S/c1-4-20-14-39(15-24-25(43-20)5-6-26(40)35-24)13-19-10-18(9-17-7-8-44-30(17)19)22(12-27(41)42)21-11-23(31(32,33)34)29-28(16(21)2)36-37-38(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,35,40)(H,41,42)/t20-,22-/m1/s1
InChIKeyUNXUYHUOVDBSSI-IFMALSPDSA-N
MW625.67 g/mol
LogP5.98
Rot. Bonds7

About (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid

(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (PubChem CID 169261580) has the molecular formula C31H30F3N5O4S and a molecular weight of 625.67 g/mol. Its IUPAC name is (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
PubChem CID169261580
Molecular FormulaC31H30F3N5O4S
Molecular Weight625.67 g/mol
Exact Mass625.20
IUPAC Name(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C(F)(F)F)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C31H30F3N5O4S/c1-4-20-14-39(15-24-25(43-20)5-6-26(40)35-24)13-19-10-18(9-17-7-8-44-30(17)19)22(12-27(41)42)21-11-23(31(32,33)34)29-28(16(21)2)36-37-38(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,35,40)(H,41,42)/t20-,22-/m1/s1
InChIKeyUNXUYHUOVDBSSI-IFMALSPDSA-N
XLogP5.98
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The IUPAC name of (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid (CID 169261580) is (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(C(F)(F)F)c4c(nnn4C)c3C)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
The InChIKey is UNXUYHUOVDBSSI-IFMALSPDSA-N. The full InChI is InChI=1S/C31H30F3N5O4S/c1-4-20-14-39(15-24-25(43-20)5-6-26(40)35-24)13-19-10-18(9-17-7-8-44-30(17)19)22(12-27(41)42)21-11-23(31(32,33)34)29-28(16(21)2)36-37-38(29)3/h5-11,20,22H,4,12-15H2,1-3H3,(H,35,40)(H,41,42)/t20-,22-/m1/s1.
What are the key properties of (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid?
(3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid has a molecular weight of 625.67 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid is sourced from PubChem (CID 169261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).