(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C21H22ClN3O3 — CID 71084502

IUPAC(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCc3nnc(C(C)C)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H22ClN3O3/c1-12(2)21-24-23-18-11-28-19(14-6-5-7-17(26-3)20(14)27-4)15-10-13(22)8-9-16(15)25(18)21/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyAJZBPOCCHGTLQK-LJQANCHMSA-N
MW399.88 g/mol
LogP4.68
Rot. Bonds4

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

(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 71084502) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID71084502
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1cccc([C@H]2OCc3nnc(C(C)C)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H22ClN3O3/c1-12(2)21-24-23-18-11-28-19(14-6-5-7-17(26-3)20(14)27-4)15-10-13(22)8-9-16(15)25(18)21/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1
InChIKeyAJZBPOCCHGTLQK-LJQANCHMSA-N
XLogP4.68
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine 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

1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
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
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
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
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
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
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
8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
CID 143456248
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 13105802
(4R,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-4-carboxylic acid
CID 68919037
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

Frequently Asked Questions

What is the IUPAC name of (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 71084502) is (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is COc1cccc([C@H]2OCc3nnc(C(C)C)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is AJZBPOCCHGTLQK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-12(2)21-24-23-18-11-28-19(14-6-5-7-17(26-3)20(14)27-4)15-10-13(22)8-9-16(15)25(18)21/h5-10,12,19H,11H2,1-4H3/t19-/m1/s1.
What are the key properties of (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 399.88 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 71084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).