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

C29H28N2O5 — CID 1450931

IUPAC6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1
InChIInChI=1S/C29H28N2O5/c1-29(2)28(34)31(18-25(32)20-8-11-23(35-3)12-9-20)24-16-21(10-13-26(24)36-29)27(33)30-15-14-19-6-4-5-7-22(19)17-30/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeyUEVXYJITGAVTLJ-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.28
Rot. Bonds5

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

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 1450931) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID1450931
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1
InChIInChI=1S/C29H28N2O5/c1-29(2)28(34)31(18-25(32)20-8-11-23(35-3)12-9-20)24-16-21(10-13-26(24)36-29)27(33)30-15-14-19-6-4-5-7-22(19)17-30/h4-13,16H,14-15,17-18H2,1-3H3
InChIKeyUEVXYJITGAVTLJ-UHFFFAOYSA-N
XLogP4.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
CID 3212421
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450928
N-(4-chlorophenyl)-2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450926
N-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222948
N-cyclopentyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 4674480
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53290567
N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442254
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 1450931) is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one is COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is UEVXYJITGAVTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-29(2)28(34)31(18-25(32)20-8-11-23(35-3)12-9-20)24-16-21(10-13-26(24)36-29)27(33)30-15-14-19-6-4-5-7-22(19)17-30/h4-13,16H,14-15,17-18H2,1-3H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 484.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).