4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

C22H24N2O3 — CID 1450828

IUPAC4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H24N2O3/c1-22(2)21(26)24(15-16-8-4-3-5-9-16)18-14-17(10-11-19(18)27-22)20(25)23-12-6-7-13-23/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyYJYQRPRJSABNND-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.63
Rot. Bonds3

About 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 1450828) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID1450828
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H24N2O3/c1-22(2)21(26)24(15-16-8-4-3-5-9-16)18-14-17(10-11-19(18)27-22)20(25)23-12-6-7-13-23/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyYJYQRPRJSABNND-UHFFFAOYSA-N
XLogP3.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450898
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-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 1450828) is 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is YJYQRPRJSABNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2)21(26)24(15-16-8-4-3-5-9-16)18-14-17(10-11-19(18)27-22)20(25)23-12-6-7-13-23/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3.
What are the key properties of 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 364.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).