1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C25H19FN2O3 — CID 16584781

IUPAC1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCc3ccccc3N2C(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H19FN2O3/c1-2-15-27-22-14-8-5-11-19(22)25(24(27)30)28(21-13-7-3-9-17(21)16-31-25)23(29)18-10-4-6-12-20(18)26/h2-14H,1,15-16H2
InChIKeySSGVMTIOHYHHJC-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.39
Rot. Bonds3

About 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584781) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584781
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESC=CCN1C(=O)C2(OCc3ccccc3N2C(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H19FN2O3/c1-2-15-27-22-14-8-5-11-19(22)25(24(27)30)28(21-13-7-3-9-17(21)16-31-25)23(29)18-10-4-6-12-20(18)26/h2-14H,1,15-16H2
InChIKeySSGVMTIOHYHHJC-UHFFFAOYSA-N
XLogP4.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584781) is 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is C=CCN1C(=O)C2(OCc3ccccc3N2C(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is SSGVMTIOHYHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-2-15-27-22-14-8-5-11-19(22)25(24(27)30)28(21-13-7-3-9-17(21)16-31-25)23(29)18-10-4-6-12-20(18)26/h2-14H,1,15-16H2.
What are the key properties of 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 414.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobenzoyl)-1'-prop-2-enylspiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).