(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone

C26H27FN2O4 — CID 58550834

IUPAC(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C
InChIInChI=1S/C26H27FN2O4/c1-18-16-19(5-8-22(18)32-15-14-31-2)25(30)28-12-9-26(10-13-28)24-4-3-11-29(24)21-7-6-20(27)17-23(21)33-26/h3-8,11,16-17H,9-10,12-15H2,1-2H3
InChIKeyKKUNOQDIWGHYEO-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.47
Rot. Bonds5

About (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone (PubChem CID 58550834) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone.

Molecular Properties

Compound Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone
PubChem CID58550834
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C
InChIInChI=1S/C26H27FN2O4/c1-18-16-19(5-8-22(18)32-15-14-31-2)25(30)28-12-9-26(10-13-28)24-4-3-11-29(24)21-7-6-20(27)17-23(21)33-26/h3-8,11,16-17H,9-10,12-15H2,1-2H3
InChIKeyKKUNOQDIWGHYEO-UHFFFAOYSA-N
XLogP4.47
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone?
The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone (CID 58550834) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone.
What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone?
The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone is COCCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C.
What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone?
The InChIKey is KKUNOQDIWGHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-18-16-19(5-8-22(18)32-15-14-31-2)25(30)28-12-9-26(10-13-28)24-4-3-11-29(24)21-7-6-20(27)17-23(21)33-26/h3-8,11,16-17H,9-10,12-15H2,1-2H3.
What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone?
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone has a molecular weight of 450.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-methoxyethoxy)-3-methylphenyl]methanone is sourced from PubChem (CID 58550834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).