(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide

C29H32N2O5 — CID 158446040

IUPAC(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)C(=C)C)C(=O)c1ccccc1.C=CC[C@]1(C)CCON(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H17NO3.C14H15NO2/c1-3-9-15(2)10-11-19-16(14(15)18)13(17)12-7-5-4-6-8-12;1-4-10-15(13(16)11(2)3)14(17)12-8-6-5-7-9-12/h3-8H,1,9-11H2,2H3;4-9H,1-2,10H2,3H3/t15-;/m1./s1
InChIKeyHDKFUKAVMQNLRW-XFULWGLBSA-N
MW488.58 g/mol
LogP4.99
Rot. Bonds7

About (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide

(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide (PubChem CID 158446040) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide
PubChem CID158446040
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)C(=C)C)C(=O)c1ccccc1.C=CC[C@]1(C)CCON(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H17NO3.C14H15NO2/c1-3-9-15(2)10-11-19-16(14(15)18)13(17)12-7-5-4-6-8-12;1-4-10-15(13(16)11(2)3)14(17)12-8-6-5-7-9-12/h3-8H,1,9-11H2,2H3;4-9H,1-2,10H2,3H3/t15-;/m1./s1
InChIKeyHDKFUKAVMQNLRW-XFULWGLBSA-N
XLogP4.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide?
The IUPAC name of (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide (CID 158446040) is (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide?
The canonical SMILES for (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide is C=CCN(C(=O)C(=C)C)C(=O)c1ccccc1.C=CC[C@]1(C)CCON(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide?
The InChIKey is HDKFUKAVMQNLRW-XFULWGLBSA-N. The full InChI is InChI=1S/C15H17NO3.C14H15NO2/c1-3-9-15(2)10-11-19-16(14(15)18)13(17)12-7-5-4-6-8-12;1-4-10-15(13(16)11(2)3)14(17)12-8-6-5-7-9-12/h3-8H,1,9-11H2,2H3;4-9H,1-2,10H2,3H3/t15-;/m1./s1.
What are the key properties of (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide?
(4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide has a molecular weight of 488.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzoyl-4-methyl-4-prop-2-enyloxazinan-3-one;N-(2-methylprop-2-enoyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 158446040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).