5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

C20H21FN2O2 — CID 15587247

IUPAC5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
SMILESCCC1C(C)=NN=C(c2cccc(F)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C20H21FN2O2/c1-5-15-12(2)22-23-20(13-7-6-8-14(21)9-13)17-11-19(25-4)18(24-3)10-16(15)17/h6-11,15H,5H2,1-4H3
InChIKeySJMLFTGWYGYVGJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.56
Rot. Bonds4

About 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine (PubChem CID 15587247) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
PubChem CID15587247
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
SMILESCCC1C(C)=NN=C(c2cccc(F)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C20H21FN2O2/c1-5-15-12(2)22-23-20(13-7-6-8-14(21)9-13)17-11-19(25-4)18(24-3)10-16(15)17/h6-11,15H,5H2,1-4H3
InChIKeySJMLFTGWYGYVGJ-UHFFFAOYSA-N
XLogP4.56
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
CID 135430560
2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
CID 15587280
1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587246
1-(3,4-dimethoxyphenyl)-5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepine;ethane
CID 142904993
2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
CID 135414423
1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
CID 58919517
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 174806240
1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
CID 15587233
N-[[2-(3-fluorophenyl)-4,5-dimethoxyphenyl]methyl]ethanamine
CID 61033866
1-fluoro-3-[3-(2-methoxyphenyl)phenyl]benzene
CID 175734991
4-(3-fluorophenyl)-2-methoxy-5-methylaniline
CID 171037302
4-(3-fluorophenyl)-3-methoxyaniline
CID 82106976

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The IUPAC name of 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine (CID 15587247) is 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine.
What is the SMILES notation for 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The canonical SMILES for 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine is CCC1C(C)=NN=C(c2cccc(F)c2)c2cc(OC)c(OC)cc21.
What is the InChIKey of 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
The InChIKey is SJMLFTGWYGYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-5-15-12(2)22-23-20(13-7-6-8-14(21)9-13)17-11-19(25-4)18(24-3)10-16(15)17/h6-11,15H,5H2,1-4H3.
What are the key properties of 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine?
5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine has a molecular weight of 340.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine is sourced from PubChem (CID 15587247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).