3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

C34H36ClN5O3 — CID 155730725

IUPAC3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2Cl)Cc2cc3ncccc3cc2O1
InChIInChI=1S/C34H36ClN5O3/c1-6-25-19-40(18-24-15-28-21(8-7-13-36-28)16-30(24)43-25)17-23-14-22(9-11-27(23)35)31(34(3,4)33(41)42)26-10-12-29-32(20(26)2)37-38-39(29)5/h7-16,25,31H,6,17-19H2,1-5H3,(H,41,42)/t25-,31?/m1/s1
InChIKeyTXYMHQFMOYLZND-KZQYXEPFSA-N
MW598.15 g/mol
LogP6.89
Rot. Bonds7

About 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 155730725) has the molecular formula C34H36ClN5O3 and a molecular weight of 598.15 g/mol. Its IUPAC name is 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID155730725
Molecular FormulaC34H36ClN5O3
Molecular Weight598.15 g/mol
Exact Mass597.25
IUPAC Name3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2Cl)Cc2cc3ncccc3cc2O1
InChIInChI=1S/C34H36ClN5O3/c1-6-25-19-40(18-24-15-28-21(8-7-13-36-28)16-30(24)43-25)17-23-14-22(9-11-27(23)35)31(34(3,4)33(41)42)26-10-12-29-32(20(26)2)37-38-39(29)5/h7-16,25,31H,6,17-19H2,1-5H3,(H,41,42)/t25-,31?/m1/s1
InChIKeyTXYMHQFMOYLZND-KZQYXEPFSA-N
XLogP6.89
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 155730589
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-10-methoxy-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155730649
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
CID 155730674
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-3,5,8,9,10,11-hexahydro-2H-benzo[i][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155730560
(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
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
[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
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730578
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730683

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid (CID 155730725) is 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2Cl)Cc2cc3ncccc3cc2O1.
What is the InChIKey of 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is TXYMHQFMOYLZND-KZQYXEPFSA-N. The full InChI is InChI=1S/C34H36ClN5O3/c1-6-25-19-40(18-24-15-28-21(8-7-13-36-28)16-30(24)43-25)17-23-14-22(9-11-27(23)35)31(34(3,4)33(41)42)26-10-12-29-32(20(26)2)37-38-39(29)5/h7-16,25,31H,6,17-19H2,1-5H3,(H,41,42)/t25-,31?/m1/s1.
What are the key properties of 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid?
3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 598.15 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155730725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).