5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one

C21H27N3O2 — CID 135511520

IUPAC5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21
InChIInChI=1S/C21H27N3O2/c1-3-21(4-2)13-15-7-5-6-8-16(15)19-18(21)20(25)23-17(22-19)14-24-9-11-26-12-10-24/h5-8H,3-4,9-14H2,1-2H3,(H,22,23,25)
InChIKeyOXSQVQNOSFXDLB-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds4

About 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one

5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135511520) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135511520
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21
InChIInChI=1S/C21H27N3O2/c1-3-21(4-2)13-15-7-5-6-8-16(15)19-18(21)20(25)23-17(22-19)14-24-9-11-26-12-10-24/h5-8H,3-4,9-14H2,1-2H3,(H,22,23,25)
InChIKeyOXSQVQNOSFXDLB-UHFFFAOYSA-N
XLogP2.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135511520) is 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one is CCC1(CC)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21.
What is the InChIKey of 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is OXSQVQNOSFXDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-21(4-2)13-15-7-5-6-8-16(15)19-18(21)20(25)23-17(22-19)14-24-9-11-26-12-10-24/h5-8H,3-4,9-14H2,1-2H3,(H,22,23,25).
What are the key properties of 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one?
5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 353.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-(morpholin-4-ylmethyl)-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135511520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).