6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C28H28N2O3 — CID 1450899

IUPAC6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCc5ccccc54)cc32)cc1
InChIInChI=1S/C28H28N2O3/c1-19-10-12-20(13-11-19)18-30-24-17-22(14-15-25(24)33-28(2,3)27(30)32)26(31)29-16-6-8-21-7-4-5-9-23(21)29/h4-5,7,9-15,17H,6,8,16,18H2,1-3H3
InChIKeyMSGQLZMVIKUODJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.29
Rot. Bonds3

About 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1450899) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1450899
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCc5ccccc54)cc32)cc1
InChIInChI=1S/C28H28N2O3/c1-19-10-12-20(13-11-19)18-30-24-17-22(14-15-25(24)33-28(2,3)27(30)32)26(31)29-16-6-8-21-7-4-5-9-23(21)29/h4-5,7,9-15,17H,6,8,16,18H2,1-3H3
InChIKeyMSGQLZMVIKUODJ-UHFFFAOYSA-N
XLogP5.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 1450899) is 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCc5ccccc54)cc32)cc1.
What is the InChIKey of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is MSGQLZMVIKUODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-10-12-20(13-11-19)18-30-24-17-22(14-15-25(24)33-28(2,3)27(30)32)26(31)29-16-6-8-21-7-4-5-9-23(21)29/h4-5,7,9-15,17H,6,8,16,18H2,1-3H3.
What are the key properties of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 440.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).