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

C30H35N5O4 — CID 162366697

IUPACethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@H](C)C2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C30H35N5O4/c1-6-38-29(37)14-24(23-9-10-26-30(20(23)4)32-33-34(26)5)21-8-7-18(2)22(13-21)16-35-15-19(3)39-27-11-12-28(36)31-25(27)17-35/h7-13,19,24H,6,14-17H2,1-5H3,(H,31,36)/t19-,24-/m1/s1
InChIKeyJWNRHRVTTDEKPM-NTKDMRAZSA-N
MW529.64 g/mol
LogP4.14
Rot. Bonds7

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

ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate (PubChem CID 162366697) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
PubChem CID162366697
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Nameethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@H](C)C2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C30H35N5O4/c1-6-38-29(37)14-24(23-9-10-26-30(20(23)4)32-33-34(26)5)21-8-7-18(2)22(13-21)16-35-15-19(3)39-27-11-12-28(36)31-25(27)17-35/h7-13,19,24H,6,14-17H2,1-5H3,(H,31,36)/t19-,24-/m1/s1
InChIKeyJWNRHRVTTDEKPM-NTKDMRAZSA-N
XLogP4.14
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate (CID 162366697) is ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate is CCOC(=O)C[C@H](c1ccc(C)c(CN2Cc3[nH]c(=O)ccc3O[C@H](C)C2)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
The InChIKey is JWNRHRVTTDEKPM-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-6-38-29(37)14-24(23-9-10-26-30(20(23)4)32-33-34(26)5)21-8-7-18(2)22(13-21)16-35-15-19(3)39-27-11-12-28(36)31-25(27)17-35/h7-13,19,24H,6,14-17H2,1-5H3,(H,31,36)/t19-,24-/m1/s1.
What are the key properties of ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate?
ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate has a molecular weight of 529.64 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 162366697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).