4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H25N3O4 — CID 45269458

IUPAC4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC[C@@H](Nc1c(N2CCOc3c(C(=O)N(C)C)cccc32)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-17(15-9-6-5-7-10-15)25-19-20(22(29)21(19)28)27-13-14-31-23-16(24(30)26(2)3)11-8-12-18(23)27/h5-12,17,25H,4,13-14H2,1-3H3/t17-/m1/s1
InChIKeyXTFKROUZCNIMDO-QGZVFWFLSA-N
MW419.48 g/mol
LogP3.08
Rot. Bonds6

About 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 45269458) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID45269458
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC[C@@H](Nc1c(N2CCOc3c(C(=O)N(C)C)cccc32)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-17(15-9-6-5-7-10-15)25-19-20(22(29)21(19)28)27-13-14-31-23-16(24(30)26(2)3)11-8-12-18(23)27/h5-12,17,25H,4,13-14H2,1-3H3/t17-/m1/s1
InChIKeyXTFKROUZCNIMDO-QGZVFWFLSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide 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 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 45269458) is 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC[C@@H](Nc1c(N2CCOc3c(C(=O)N(C)C)cccc32)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is XTFKROUZCNIMDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-17(15-9-6-5-7-10-15)25-19-20(22(29)21(19)28)27-13-14-31-23-16(24(30)26(2)3)11-8-12-18(23)27/h5-12,17,25H,4,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 45269458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).