4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

C41H46N6O4 — CID 135149372

IUPAC4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESCCn1nnc2c(C)c([C@H](c3ccc(C)c(CN4Cc5cnccc5OC(C)(C)C4)c3)[C@@H](C)C(=O)N3C(=O)OCC3Cc3ccccc3)ccc21
InChIInChI=1S/C41H46N6O4/c1-7-46-35-16-15-34(27(3)38(35)43-44-46)37(28(4)39(48)47-33(24-50-40(47)49)19-29-11-9-8-10-12-29)30-14-13-26(2)31(20-30)22-45-23-32-21-42-18-17-36(32)51-41(5,6)25-45/h8-18,20-21,28,33,37H,7,19,22-25H2,1-6H3/t28-,33?,37+/m1/s1
InChIKeyIQXVBGLBQKFJJB-ASEMFGFBSA-N
MW686.86 g/mol
LogP6.99
Rot. Bonds9

About 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 135149372) has the molecular formula C41H46N6O4 and a molecular weight of 686.86 g/mol. Its IUPAC name is 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID135149372
Molecular FormulaC41H46N6O4
Molecular Weight686.86 g/mol
Exact Mass686.36
IUPAC Name4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESCCn1nnc2c(C)c([C@H](c3ccc(C)c(CN4Cc5cnccc5OC(C)(C)C4)c3)[C@@H](C)C(=O)N3C(=O)OCC3Cc3ccccc3)ccc21
InChIInChI=1S/C41H46N6O4/c1-7-46-35-16-15-34(27(3)38(35)43-44-46)37(28(4)39(48)47-33(24-50-40(47)49)19-29-11-9-8-10-12-29)30-14-13-26(2)31(20-30)22-45-23-32-21-42-18-17-36(32)51-41(5,6)25-45/h8-18,20-21,28,33,37H,7,19,22-25H2,1-6H3/t28-,33?,37+/m1/s1
InChIKeyIQXVBGLBQKFJJB-ASEMFGFBSA-N
XLogP6.99
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149466
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149543
(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135123581
(4R)-3-[(2R,3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135124049
(2R,3S)-3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 135123922
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(2,2,7-trimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135149284
(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one
CID 140880660
(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 135149247
(2R,3S)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 146220361
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 175162920
[methyl(phenoxy)phosphoryl]oxymethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 135149455

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 135149372) is 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is CCn1nnc2c(C)c([C@H](c3ccc(C)c(CN4Cc5cnccc5OC(C)(C)C4)c3)[C@@H](C)C(=O)N3C(=O)OCC3Cc3ccccc3)ccc21.
What is the InChIKey of 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is IQXVBGLBQKFJJB-ASEMFGFBSA-N. The full InChI is InChI=1S/C41H46N6O4/c1-7-46-35-16-15-34(27(3)38(35)43-44-46)37(28(4)39(48)47-33(24-50-40(47)49)19-29-11-9-8-10-12-29)30-14-13-26(2)31(20-30)22-45-23-32-21-42-18-17-36(32)51-41(5,6)25-45/h8-18,20-21,28,33,37H,7,19,22-25H2,1-6H3/t28-,33?,37+/m1/s1.
What are the key properties of 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 686.86 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135149372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).