ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

C29H31FN4O5 — CID 57398233

IUPACethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccc(F)cc4)C(=O)C(=O)OCC)cc3O2)cc1
InChIInChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-5-9-21(30)10-6-19)22-11-14-24-25(15-22)39-29(2,17-33(24)3)18-38-23-12-7-20(8-13-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
InChIKeyYAPDHLTUASRZFG-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (PubChem CID 57398233) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
PubChem CID57398233
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Nameethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccc(F)cc4)C(=O)C(=O)OCC)cc3O2)cc1
InChIInChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-5-9-21(30)10-6-19)22-11-14-24-25(15-22)39-29(2,17-33(24)3)18-38-23-12-7-20(8-13-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)
InChIKeyYAPDHLTUASRZFG-UHFFFAOYSA-N
XLogP3.87
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (CID 57398233) is ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccc(F)cc4)C(=O)C(=O)OCC)cc3O2)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The InChIKey is YAPDHLTUASRZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-5-9-21(30)10-6-19)22-11-14-24-25(15-22)39-29(2,17-33(24)3)18-38-23-12-7-20(8-13-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32).
What are the key properties of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate has a molecular weight of 534.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 57398233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).