methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C23H32BFN4O6 — CID 164542801

IUPACmethyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1c(F)cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H32BFN4O6/c1-22(2)23(3,4)35-24(34-22)16-9-14(10-17(25)18(16)21(31)32-5)29-19(26)15(20(27)30)11-28-13-7-6-8-33-12-13/h9-11,13,28H,6-8,12H2,1-5H3,(H2,26,29)(H2,27,30)/b15-11+
InChIKeyWJSZIWVHUKQZRP-RVDMUPIBSA-N
MW490.34 g/mol
LogP1.04
Rot. Bonds7

About methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 164542801) has the molecular formula C23H32BFN4O6 and a molecular weight of 490.34 g/mol. Its IUPAC name is methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID164542801
Molecular FormulaC23H32BFN4O6
Molecular Weight490.34 g/mol
Exact Mass490.24
IUPAC Namemethyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1c(F)cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H32BFN4O6/c1-22(2)23(3,4)35-24(34-22)16-9-14(10-17(25)18(16)21(31)32-5)29-19(26)15(20(27)30)11-28-13-7-6-8-33-12-13/h9-11,13,28H,6-8,12H2,1-5H3,(H2,26,29)(H2,27,30)/b15-11+
InChIKeyWJSZIWVHUKQZRP-RVDMUPIBSA-N
XLogP1.04
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 164542981
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate
CID 137281957
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile
CID 144713004
methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 164542801) is methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1c(F)cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is WJSZIWVHUKQZRP-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H32BFN4O6/c1-22(2)23(3,4)35-24(34-22)16-9-14(10-17(25)18(16)21(31)32-5)29-19(26)15(20(27)30)11-28-13-7-6-8-33-12-13/h9-11,13,28H,6-8,12H2,1-5H3,(H2,26,29)(H2,27,30)/b15-11+.
What are the key properties of methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 490.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 164542801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).