(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide

C22H22FN3O4 — CID 71698938

IUPAC(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIInChI=1S/C22H22FN3O4/c23-17-5-1-16(2-6-17)14-26-11-9-22(10-12-26)24-21(28)18-13-15(3-7-19(18)30-22)4-8-20(27)25-29/h1-8,13,29H,9-12,14H2,(H,24,28)(H,25,27)/b8-4+
InChIKeyDIVPBDFKEVXWTC-XBXARRHUSA-N
MW411.43 g/mol
LogP2.46
Rot. Bonds4

About (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 71698938) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
PubChem CID71698938
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIInChI=1S/C22H22FN3O4/c23-17-5-1-16(2-6-17)14-26-11-9-22(10-12-26)24-21(28)18-13-15(3-7-19(18)30-22)4-8-20(27)25-29/h1-8,13,29H,9-12,14H2,(H,24,28)(H,25,27)/b8-4+
InChIKeyDIVPBDFKEVXWTC-XBXARRHUSA-N
XLogP2.46
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (CID 71698938) is (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO.
What is the InChIKey of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DIVPBDFKEVXWTC-XBXARRHUSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-17-5-1-16(2-6-17)14-26-11-9-22(10-12-26)24-21(28)18-13-15(3-7-19(18)30-22)4-8-20(27)25-29/h1-8,13,29H,9-12,14H2,(H,24,28)(H,25,27)/b8-4+.
What are the key properties of (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 411.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 71698938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).