(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone

C26H26ClFN2O5 — CID 58551355

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cc(F)c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC
InChIInChI=1S/C26H26ClFN2O5/c1-32-12-13-34-23-16-19(28)18(15-22(23)33-2)25(31)29-10-7-26(8-11-29)24-4-3-9-30(24)20-6-5-17(27)14-21(20)35-26/h3-6,9,14-16H,7-8,10-13H2,1-2H3
InChIKeyNJKZWWIRBFYNEZ-UHFFFAOYSA-N
MW500.95 g/mol
LogP4.83
Rot. Bonds6

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 58551355) has the molecular formula C26H26ClFN2O5 and a molecular weight of 500.95 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone
PubChem CID58551355
Molecular FormulaC26H26ClFN2O5
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cc(F)c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC
InChIInChI=1S/C26H26ClFN2O5/c1-32-12-13-34-23-16-19(28)18(15-22(23)33-2)25(31)29-10-7-26(8-11-29)24-4-3-9-30(24)20-6-5-17(27)14-21(20)35-26/h3-6,9,14-16H,7-8,10-13H2,1-2H3
InChIKeyNJKZWWIRBFYNEZ-UHFFFAOYSA-N
XLogP4.83
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone (CID 58551355) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone is COCCOc1cc(F)c(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is NJKZWWIRBFYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O5/c1-32-12-13-34-23-16-19(28)18(15-22(23)33-2)25(31)29-10-7-26(8-11-29)24-4-3-9-30(24)20-6-5-17(27)14-21(20)35-26/h3-6,9,14-16H,7-8,10-13H2,1-2H3.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 500.95 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-fluoro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 58551355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).