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

C23H26N2O3 — CID 1080603

IUPAC2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(CCc2ccccc2)C1=O
InChIInChI=1S/C23H26N2O3/c1-23(2)22(27)25(15-12-17-8-4-3-5-9-17)19-16-18(10-11-20(19)28-23)21(26)24-13-6-7-14-24/h3-5,8-11,16H,6-7,12-15H2,1-2H3
InChIKeyZVAZUUXOJQPFON-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.67
Rot. Bonds4

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

2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 1080603) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID1080603
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(CCc2ccccc2)C1=O
InChIInChI=1S/C23H26N2O3/c1-23(2)22(27)25(15-12-17-8-4-3-5-9-17)19-16-18(10-11-20(19)28-23)21(26)24-13-6-7-14-24/h3-5,8-11,16H,6-7,12-15H2,1-2H3
InChIKeyZVAZUUXOJQPFON-UHFFFAOYSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 1080603) is 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCCC3)cc2N(CCc2ccccc2)C1=O.
What is the InChIKey of 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is ZVAZUUXOJQPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)22(27)25(15-12-17-8-4-3-5-9-17)19-16-18(10-11-20(19)28-23)21(26)24-13-6-7-14-24/h3-5,8-11,16H,6-7,12-15H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 378.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 1080603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).