2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide

C29H29N3O4 — CID 1450928

IUPAC2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1
InChIInChI=1S/C29H29N3O4/c1-19-8-11-23(12-9-19)30-26(33)18-32-24-16-21(10-13-25(24)36-29(2,3)28(32)35)27(34)31-15-14-20-6-4-5-7-22(20)17-31/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,33)
InChIKeyIDKXITFMRLRKNZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.34
Rot. Bonds4

About 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide

2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1450928) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID1450928
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1
InChIInChI=1S/C29H29N3O4/c1-19-8-11-23(12-9-19)30-26(33)18-32-24-16-21(10-13-25(24)36-29(2,3)28(32)35)27(34)31-15-14-20-6-4-5-7-22(20)17-31/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,33)
InChIKeyIDKXITFMRLRKNZ-UHFFFAOYSA-N
XLogP4.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
CID 3212421
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450931
N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450961
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1.
What is the InChIKey of 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is IDKXITFMRLRKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-8-11-23(12-9-19)30-26(33)18-32-24-16-21(10-13-25(24)36-29(2,3)28(32)35)27(34)31-15-14-20-6-4-5-7-22(20)17-31/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,33).
What are the key properties of 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide?
2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).