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

C26H30N2O5 — CID 647594

IUPAC6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1
InChIInChI=1S/C26H30N2O5/c1-26(2)25(31)28(17-22(29)18-9-8-10-20(15-18)32-3)21-16-19(11-12-23(21)33-26)24(30)27-13-6-4-5-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyONCXVVIDIBXPDI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.10
Rot. Bonds5

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

6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 647594) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID647594
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1
InChIInChI=1S/C26H30N2O5/c1-26(2)25(31)28(17-22(29)18-9-8-10-20(15-18)32-3)21-16-19(11-12-23(21)33-26)24(30)27-13-6-4-5-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyONCXVVIDIBXPDI-UHFFFAOYSA-N
XLogP4.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 647594) is 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one is COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1.
What is the InChIKey of 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is ONCXVVIDIBXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2)25(31)28(17-22(29)18-9-8-10-20(15-18)32-3)21-16-19(11-12-23(21)33-26)24(30)27-13-6-4-5-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3.
What are the key properties of 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 450.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).