[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid

C27H24BCl2FN2O7 — CID 168975402

IUPAC[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(B(O)O)cc2Cl)C3)cc1N1CCOCC1
InChIInChI=1S/C27H24BCl2FN2O7/c1-38-27(35)19-11-22(31)18(12-23(19)32-5-7-39-8-6-32)17-4-2-3-15-13-33(14-40-25(15)17)26(34)24-20(29)9-16(28(36)37)10-21(24)30/h2-4,9-12,36-37H,5-8,13-14H2,1H3
InChIKeyVBCLJYYHPLRHHC-UHFFFAOYSA-N
MW589.21 g/mol
LogP3.09
Rot. Bonds5

About [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid

[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid (PubChem CID 168975402) has the molecular formula C27H24BCl2FN2O7 and a molecular weight of 589.21 g/mol. Its IUPAC name is [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid
PubChem CID168975402
Molecular FormulaC27H24BCl2FN2O7
Molecular Weight589.21 g/mol
Exact Mass588.10
IUPAC Name[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(B(O)O)cc2Cl)C3)cc1N1CCOCC1
InChIInChI=1S/C27H24BCl2FN2O7/c1-38-27(35)19-11-22(31)18(12-23(19)32-5-7-39-8-6-32)17-4-2-3-15-13-33(14-40-25(15)17)26(34)24-20(29)9-16(28(36)37)10-21(24)30/h2-4,9-12,36-37H,5-8,13-14H2,1H3
InChIKeyVBCLJYYHPLRHHC-UHFFFAOYSA-N
XLogP3.09
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.21
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid?
The IUPAC name of [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid (CID 168975402) is [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid.
What is the SMILES notation for [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid?
The canonical SMILES for [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid is COC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(B(O)O)cc2Cl)C3)cc1N1CCOCC1.
What is the InChIKey of [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid?
The InChIKey is VBCLJYYHPLRHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BCl2FN2O7/c1-38-27(35)19-11-22(31)18(12-23(19)32-5-7-39-8-6-32)17-4-2-3-15-13-33(14-40-25(15)17)26(34)24-20(29)9-16(28(36)37)10-21(24)30/h2-4,9-12,36-37H,5-8,13-14H2,1H3.
What are the key properties of [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid?
[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid has a molecular weight of 589.21 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]boronic acid is sourced from PubChem (CID 168975402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).