2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine

C29H31ClN2O4 — CID 177055639

IUPAC2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)c1ccc(N2CC(C(=O)O)c3ccccc3C2=O)cc1Cl.CN1CCOc2ccccc21
InChIInChI=1S/C20H20ClNO3.C9H11NO/c1-20(2,3)16-9-8-12(10-17(16)21)22-11-15(19(24)25)13-6-4-5-7-14(13)18(22)23;1-10-6-7-11-9-5-3-2-4-8(9)10/h4-10,15H,11H2,1-3H3,(H,24,25);2-5H,6-7H2,1H3
InChIKeyRSDXOSNYEBMYCN-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.98
Rot. Bonds2

About 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine

2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 177055639) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID177055639
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)c1ccc(N2CC(C(=O)O)c3ccccc3C2=O)cc1Cl.CN1CCOc2ccccc21
InChIInChI=1S/C20H20ClNO3.C9H11NO/c1-20(2,3)16-9-8-12(10-17(16)21)22-11-15(19(24)25)13-6-4-5-7-14(13)18(22)23;1-10-6-7-11-9-5-3-2-4-8(9)10/h4-10,15H,11H2,1-3H3,(H,24,25);2-5H,6-7H2,1H3
InChIKeyRSDXOSNYEBMYCN-UHFFFAOYSA-N
XLogP5.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine (CID 177055639) is 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine is CC(C)(C)c1ccc(N2CC(C(=O)O)c3ccccc3C2=O)cc1Cl.CN1CCOc2ccccc21.
What is the InChIKey of 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is RSDXOSNYEBMYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3.C9H11NO/c1-20(2,3)16-9-8-12(10-17(16)21)22-11-15(19(24)25)13-6-4-5-7-14(13)18(22)23;1-10-6-7-11-9-5-3-2-4-8(9)10/h4-10,15H,11H2,1-3H3,(H,24,25);2-5H,6-7H2,1H3.
What are the key properties of 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine?
2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 507.03 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 177055639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).