1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone

C23H26N2O5 — CID 135508097

IUPAC1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone
SMILESCCOc1ccc(C2=NN=C(C(C)=O)[C@@H](CC)c3cc(O)c(O)cc32)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-5-15-16-11-18(27)19(28)12-17(16)23(25-24-22(15)13(4)26)14-8-9-20(29-6-2)21(10-14)30-7-3/h8-12,15,27-28H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyNJRWLHRQJWAKMA-HNNXBMFYSA-N
MW410.47 g/mol
LogP4.18
Rot. Bonds7

About 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone

1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone (PubChem CID 135508097) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone
PubChem CID135508097
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone
SMILESCCOc1ccc(C2=NN=C(C(C)=O)[C@@H](CC)c3cc(O)c(O)cc32)cc1OCC
InChIInChI=1S/C23H26N2O5/c1-5-15-16-11-18(27)19(28)12-17(16)23(25-24-22(15)13(4)26)14-8-9-20(29-6-2)21(10-14)30-7-3/h8-12,15,27-28H,5-7H2,1-4H3/t15-/m0/s1
InChIKeyNJRWLHRQJWAKMA-HNNXBMFYSA-N
XLogP4.18
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
CID 58919517
(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
CID 135430560
2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
CID 135414423
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839
2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
CID 15587280
4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]butan-2-one
CID 143462575
2,5-dichloro-4-(3,4-diethoxyphenyl)phenol
CID 107663304
1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
CID 15587233
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
1-(3,4-dimethoxyphenyl)-5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepine;ethane
CID 142904993
bis(3,4-diethoxyphenyl)methanone
CID 135325793
methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 70239536

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone (CID 135508097) is 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone is CCOc1ccc(C2=NN=C(C(C)=O)[C@@H](CC)c3cc(O)c(O)cc32)cc1OCC.
What is the InChIKey of 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The InChIKey is NJRWLHRQJWAKMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-15-16-11-18(27)19(28)12-17(16)23(25-24-22(15)13(4)26)14-8-9-20(29-6-2)21(10-14)30-7-3/h8-12,15,27-28H,5-7H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone?
1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-1-(3,4-diethoxyphenyl)-5-ethyl-7,8-dihydroxy-5H-2,3-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 135508097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).