3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide

C24H28N4O3 — CID 92591062

IUPAC3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
SMILESCCN(CCO)C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C24H28N4O3/c1-2-27(14-15-29)23(30)19-8-9-20-21(16-19)25-22-10-11-26(12-13-28(22)24(20)31)17-18-6-4-3-5-7-18/h3-9,16,29H,2,10-15,17H2,1H3
InChIKeyUKEIIKHLMFEUHW-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.91
Rot. Bonds6

About 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide

3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide (PubChem CID 92591062) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
PubChem CID92591062
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide
SMILESCCN(CCO)C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C24H28N4O3/c1-2-27(14-15-29)23(30)19-8-9-20-21(16-19)25-22-10-11-26(12-13-28(22)24(20)31)17-18-6-4-3-5-7-18/h3-9,16,29H,2,10-15,17H2,1H3
InChIKeyUKEIIKHLMFEUHW-UHFFFAOYSA-N
XLogP1.91
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The IUPAC name of 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide (CID 92591062) is 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The canonical SMILES for 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide is CCN(CCO)C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3.
What is the InChIKey of 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
The InChIKey is UKEIIKHLMFEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-27(14-15-29)23(30)19-8-9-20-21(16-19)25-22-10-11-26(12-13-28(22)24(20)31)17-18-6-4-3-5-7-18/h3-9,16,29H,2,10-15,17H2,1H3.
What are the key properties of 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide?
3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N-(2-hydroxyethyl)-11-oxo-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazoline-8-carboxamide is sourced from PubChem (CID 92591062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).