2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol

C22H24ClN3O5 — CID 90790895

IUPAC2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
SMILESCOCc1nnc2n1-c1ccc(Cl)cc1[C@@H](c1cccc(OC)c1OC)OC2CCO
InChIInChI=1S/C22H24ClN3O5/c1-28-12-19-24-25-22-18(9-10-27)31-20(14-5-4-6-17(29-2)21(14)30-3)15-11-13(23)7-8-16(15)26(19)22/h4-8,11,18,20,27H,9-10,12H2,1-3H3/t18?,20-/m1/s1
InChIKeyLRINNVCLZUELBL-ROPPNANJSA-N
MW445.90 g/mol
LogP3.63
Rot. Bonds7

About 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol

2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol (PubChem CID 90790895) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol.

Molecular Properties

Compound Name2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
PubChem CID90790895
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
SMILESCOCc1nnc2n1-c1ccc(Cl)cc1[C@@H](c1cccc(OC)c1OC)OC2CCO
InChIInChI=1S/C22H24ClN3O5/c1-28-12-19-24-25-22-18(9-10-27)31-20(14-5-4-6-17(29-2)21(14)30-3)15-11-13(23)7-8-16(15)26(19)22/h4-8,11,18,20,27H,9-10,12H2,1-3H3/t18?,20-/m1/s1
InChIKeyLRINNVCLZUELBL-ROPPNANJSA-N
XLogP3.63
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol with MolForge

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Related Compounds

2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 87624656
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl propane-1-sulfonate
CID 87623217
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68921770
ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate
CID 87623218
ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate
CID 143456022
2-[[2-[2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
CID 68919302
2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
CID 68919308
ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
CID 68924316
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
2-[(4S,6R)-1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924770
2-[1,2,8-trichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydroimidazo[1,2-a][4,1]benzothiazepin-4-yl]ethanol
CID 68924772

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol?
The IUPAC name of 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol (CID 90790895) is 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol.
What is the SMILES notation for 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol?
The canonical SMILES for 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol is COCc1nnc2n1-c1ccc(Cl)cc1[C@@H](c1cccc(OC)c1OC)OC2CCO.
What is the InChIKey of 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol?
The InChIKey is LRINNVCLZUELBL-ROPPNANJSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-28-12-19-24-25-22-18(9-10-27)31-20(14-5-4-6-17(29-2)21(14)30-3)15-11-13(23)7-8-16(15)26(19)22/h4-8,11,18,20,27H,9-10,12H2,1-3H3/t18?,20-/m1/s1.
What are the key properties of 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol?
2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol has a molecular weight of 445.90 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol is sourced from PubChem (CID 90790895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).