(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

C30H35N5O3 — CID 165066979

IUPAC(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(C)=O)c3ccc4c(nnn4C)c3C)ccc2C)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H35N5O3/c1-6-23-16-35(17-26-28(38-23)11-12-29(37)31-26)15-22-14-21(8-7-18(22)2)25(13-19(3)36)24-9-10-27-30(20(24)4)32-33-34(27)5/h7-12,14,23,25H,6,13,15-17H2,1-5H3,(H,31,37)/t23-,25-/m1/s1
InChIKeySDACNGAKPRNEOR-ILBGXUMGSA-N
MW513.64 g/mol
LogP4.56
Rot. Bonds7

About (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

(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 (PubChem CID 165066979) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165066979
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name(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
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(C)=O)c3ccc4c(nnn4C)c3C)ccc2C)Cc2[nH]c(=O)ccc2O1
InChIInChI=1S/C30H35N5O3/c1-6-23-16-35(17-26-28(38-23)11-12-29(37)31-26)15-22-14-21(8-7-18(22)2)25(13-19(3)36)24-9-10-27-30(20(24)4)32-33-34(27)5/h7-12,14,23,25H,6,13,15-17H2,1-5H3,(H,31,37)/t23-,25-/m1/s1
InChIKeySDACNGAKPRNEOR-ILBGXUMGSA-N
XLogP4.56
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN(Cc2cc([C@@H](CC(C)=O)c3ccc4c(nnn4C)c3C)ccc2C)Cc2[nH]c(=O)ccc2O1.
What is the InChIKey of (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?
The InChIKey is SDACNGAKPRNEOR-ILBGXUMGSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-6-23-16-35(17-26-28(38-23)11-12-29(37)31-26)15-22-14-21(8-7-18(22)2)25(13-19(3)36)24-9-10-27-30(20(24)4)32-33-34(27)5/h7-12,14,23,25H,6,13,15-17H2,1-5H3,(H,31,37)/t23-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165066979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).