ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate

C32H39N5O4 — CID 175548444

IUPACethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@@H](C(C)C)C2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C32H39N5O4/c1-7-40-31(39)15-25(24-10-11-27-32(21(24)5)34-35-36(27)6)22-9-8-20(4)23(14-22)16-37-17-26-28(12-13-30(38)33-26)41-29(18-37)19(2)3/h8-14,19,25,29H,7,15-18H2,1-6H3,(H,33,38)/t25?,29-/m1/s1
InChIKeyLYKOBTWMYBQDRE-SNSSHHSLSA-N
MW557.70 g/mol
LogP4.78
Rot. Bonds8

About ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate

ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate (PubChem CID 175548444) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
PubChem CID175548444
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@@H](C(C)C)C2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C32H39N5O4/c1-7-40-31(39)15-25(24-10-11-27-32(21(24)5)34-35-36(27)6)22-9-8-20(4)23(14-22)16-37-17-26-28(12-13-30(38)33-26)41-29(18-37)19(2)3/h8-14,19,25,29H,7,15-18H2,1-6H3,(H,33,38)/t25?,29-/m1/s1
InChIKeyLYKOBTWMYBQDRE-SNSSHHSLSA-N
XLogP4.78
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate (CID 175548444) is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@@H](C(C)C)C2)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The InChIKey is LYKOBTWMYBQDRE-SNSSHHSLSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-7-40-31(39)15-25(24-10-11-27-32(21(24)5)34-35-36(27)6)22-9-8-20(4)23(14-22)16-37-17-26-28(12-13-30(38)33-26)41-29(18-37)19(2)3/h8-14,19,25,29H,7,15-18H2,1-6H3,(H,33,38)/t25?,29-/m1/s1.
What are the key properties of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate has a molecular weight of 557.70 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 175548444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).