(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C26H24ClF3N2O5 — CID 58551850

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H24ClF3N2O5/c1-34-22-15-17(4-7-20(22)35-13-14-36-26(28,29)30)24(33)31-11-8-25(9-12-31)23-3-2-10-32(23)19-6-5-18(27)16-21(19)37-25/h2-7,10,15-16H,8-9,11-14H2,1H3
InChIKeyFEDVRYKLIWJTET-UHFFFAOYSA-N
MW536.93 g/mol
LogP5.58
Rot. Bonds6

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 58551850) has the molecular formula C26H24ClF3N2O5 and a molecular weight of 536.93 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
PubChem CID58551850
Molecular FormulaC26H24ClF3N2O5
Molecular Weight536.93 g/mol
Exact Mass536.13
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H24ClF3N2O5/c1-34-22-15-17(4-7-20(22)35-13-14-36-26(28,29)30)24(33)31-11-8-25(9-12-31)23-3-2-10-32(23)19-6-5-18(27)16-21(19)37-25/h2-7,10,15-16H,8-9,11-14H2,1H3
InChIKeyFEDVRYKLIWJTET-UHFFFAOYSA-N
XLogP5.58
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 55.58
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)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 58551850) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1OCCOC(F)(F)F.
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The InChIKey is FEDVRYKLIWJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O5/c1-34-22-15-17(4-7-20(22)35-13-14-36-26(28,29)30)24(33)31-11-8-25(9-12-31)23-3-2-10-32(23)19-6-5-18(27)16-21(19)37-25/h2-7,10,15-16H,8-9,11-14H2,1H3.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 536.93 g/mol, XLogP of 5.58, 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)-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 58551850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).