methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate

C21H21N3O4 — CID 50840851

IUPACmethyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C21H21N3O4/c1-27-20(26)16-7-8-17-18(13-16)22-21(23-9-11-28-12-10-23)24(19(17)25)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyCCLQGPUCDXDTGP-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate

methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate (PubChem CID 50840851) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
PubChem CID50840851
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCOCC3)nc2c1
InChIInChI=1S/C21H21N3O4/c1-27-20(26)16-7-8-17-18(13-16)22-21(23-9-11-28-12-10-23)24(19(17)25)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyCCLQGPUCDXDTGP-UHFFFAOYSA-N
XLogP2.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate (CID 50840851) is methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCOCC3)nc2c1.
What is the InChIKey of methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate?
The InChIKey is CCLQGPUCDXDTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-20(26)16-7-8-17-18(13-16)22-21(23-9-11-28-12-10-23)24(19(17)25)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate?
methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 50840851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).