(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

C40H44N6O4 — CID 135124049

IUPAC(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3c3ccccc3)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C40H44N6O4/c1-6-31-22-44(23-33-36(50-31)14-11-19-41-33)21-30-20-29(16-15-25(30)3)37(32-17-18-34-38(26(32)4)42-43-45(34)7-2)27(5)39(47)46-35(24-49-40(46)48)28-12-9-8-10-13-28/h8-20,27,31,35,37H,6-7,21-24H2,1-5H3/t27-,31-,35+,37+/m1/s1
InChIKeySFLORCXAQKHBKM-AJGCXPJRSA-N
MW672.83 g/mol
LogP7.12
Rot. Bonds9

About (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

(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 (PubChem CID 135124049) has the molecular formula C40H44N6O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135124049
Molecular FormulaC40H44N6O4
Molecular Weight672.83 g/mol
Exact Mass672.34
IUPAC Name(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3c3ccccc3)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C40H44N6O4/c1-6-31-22-44(23-33-36(50-31)14-11-19-41-33)21-30-20-29(16-15-25(30)3)37(32-17-18-34-38(26(32)4)42-43-45(34)7-2)27(5)39(47)46-35(24-49-40(46)48)28-12-9-8-10-13-28/h8-20,27,31,35,37H,6-7,21-24H2,1-5H3/t27-,31-,35+,37+/m1/s1
InChIKeySFLORCXAQKHBKM-AJGCXPJRSA-N
XLogP7.12
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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)-2,2-dimethylpropanoic acid
CID 135123673
(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)-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
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
(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
(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
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
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)propanoic acid
CID 118169799
N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
CID 135123826
2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135123800
(2R)-4-[[5-[(1R)-1-(1,4-dimethylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-2-ethyl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 165066979

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)N3C(=O)OC[C@H]3c3ccccc3)ccc2C)Cc2ncccc2O1.
What is the InChIKey of (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?
The InChIKey is SFLORCXAQKHBKM-AJGCXPJRSA-N. The full InChI is InChI=1S/C40H44N6O4/c1-6-31-22-44(23-33-36(50-31)14-11-19-41-33)21-30-20-29(16-15-25(30)3)37(32-17-18-34-38(26(32)4)42-43-45(34)7-2)27(5)39(47)46-35(24-49-40(46)48)28-12-9-8-10-13-28/h8-20,27,31,35,37H,6-7,21-24H2,1-5H3/t27-,31-,35+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.83 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135124049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).