8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one

C26H26N2O3 — CID 10136533

IUPAC8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OC)C(c1ccccc1)=NC(c1ccccc1)C(=O)N2CC
InChIInChI=1S/C26H26N2O3/c1-4-28-21-17-23(31-5-2)22(30-3)16-20(21)24(18-12-8-6-9-13-18)27-25(26(28)29)19-14-10-7-11-15-19/h6-17,25H,4-5H2,1-3H3
InChIKeyGETNXSJEFJMXMA-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.04
Rot. Bonds6

About 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one

8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 10136533) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one
PubChem CID10136533
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OC)C(c1ccccc1)=NC(c1ccccc1)C(=O)N2CC
InChIInChI=1S/C26H26N2O3/c1-4-28-21-17-23(31-5-2)22(30-3)16-20(21)24(18-12-8-6-9-13-18)27-25(26(28)29)19-14-10-7-11-15-19/h6-17,25H,4-5H2,1-3H3
InChIKeyGETNXSJEFJMXMA-UHFFFAOYSA-N
XLogP5.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69462376
8-ethoxy-7-methoxy-3,5-diphenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 10221752
3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69156195
3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69459044
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
ethyl 2-(7,8-diethoxy-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 86760520
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one (CID 10136533) is 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one is CCOc1cc2c(cc1OC)C(c1ccccc1)=NC(c1ccccc1)C(=O)N2CC.
What is the InChIKey of 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is GETNXSJEFJMXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-28-21-17-23(31-5-2)22(30-3)16-20(21)24(18-12-8-6-9-13-18)27-25(26(28)29)19-14-10-7-11-15-19/h6-17,25H,4-5H2,1-3H3.
What are the key properties of 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one?
8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 414.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-1-ethyl-7-methoxy-3,5-diphenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10136533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).