4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one

C24H26N2O6 — CID 1450891

IUPAC4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1
InChIInChI=1S/C24H26N2O6/c1-24(2)23(29)26(15-20(27)16-5-4-6-18(13-16)30-3)19-14-17(7-8-21(19)32-24)22(28)25-9-11-31-12-10-25/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyVBBZEYYNMOBSPC-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.55
Rot. Bonds5

About 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one

4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 1450891) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
PubChem CID1450891
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1
InChIInChI=1S/C24H26N2O6/c1-24(2)23(29)26(15-20(27)16-5-4-6-18(13-16)30-3)19-14-17(7-8-21(19)32-24)22(28)25-9-11-31-12-10-25/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyVBBZEYYNMOBSPC-UHFFFAOYSA-N
XLogP2.55
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one (CID 1450891) is 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one is COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is VBBZEYYNMOBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2)23(29)26(15-20(27)16-5-4-6-18(13-16)30-3)19-14-17(7-8-21(19)32-24)22(28)25-9-11-31-12-10-25/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one?
4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 438.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).