N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

C26H26N2O5 — CID 53132954

IUPACN-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2ccc3c(c2)N(CC)C(=O)c2ccccc2O3)c1
InChIInChI=1S/C26H26N2O5/c1-4-28-21-15-17(11-13-24(21)33-22-10-8-7-9-19(22)26(28)30)25(29)27-20-16-18(31-5-2)12-14-23(20)32-6-3/h7-16H,4-6H2,1-3H3,(H,27,29)
InChIKeyNDRLZDLHKIGXAW-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.51
Rot. Bonds7

About N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide

N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 53132954) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID53132954
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2ccc3c(c2)N(CC)C(=O)c2ccccc2O3)c1
InChIInChI=1S/C26H26N2O5/c1-4-28-21-15-17(11-13-24(21)33-22-10-8-7-9-19(22)26(28)30)25(29)27-20-16-18(31-5-2)12-14-23(20)32-6-3/h7-16H,4-6H2,1-3H3,(H,27,29)
InChIKeyNDRLZDLHKIGXAW-UHFFFAOYSA-N
XLogP5.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132941
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132952
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
CID 53037560
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
N-(2,5-diethoxyphenyl)-2-ethoxybenzamide
CID 43000684
3-cyano-N-(2,5-diethoxyphenyl)benzamide
CID 29455083
3,5-diacetamido-N-(2,5-diethoxyphenyl)benzamide
CID 9490111
N-(2,5-diethoxyphenyl)-4-pyrazol-1-ylbenzamide
CID 26702605
N-(3-methoxyphenyl)-5-methyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53011985
N-(2,5-diethoxyphenyl)-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide
CID 46365546
(3R)-N-(2,5-diethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 857312

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide (CID 53132954) is N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2ccc3c(c2)N(CC)C(=O)c2ccccc2O3)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is NDRLZDLHKIGXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-28-21-15-17(11-13-24(21)33-22-10-8-7-9-19(22)26(28)30)25(29)27-20-16-18(31-5-2)12-14-23(20)32-6-3/h7-16H,4-6H2,1-3H3,(H,27,29).
What are the key properties of N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide?
N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 53132954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).