(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone

C25H21Cl2F3N2O4 — CID 58551091

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(OC(F)(F)C(F)Cl)c1
InChIInChI=1S/C25H21Cl2F3N2O4/c1-34-16-5-6-17(19(14-16)36-25(29,30)23(27)28)22(33)31-11-8-24(9-12-31)21-3-2-10-32(21)18-7-4-15(26)13-20(18)35-24/h2-7,10,13-14,23H,8-9,11-12H2,1H3
InChIKeyFIFWBZYTYLOUHQ-UHFFFAOYSA-N
MW541.35 g/mol
LogP6.17
Rot. Bonds5

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone (PubChem CID 58551091) has the molecular formula C25H21Cl2F3N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone
PubChem CID58551091
Molecular FormulaC25H21Cl2F3N2O4
Molecular Weight541.35 g/mol
Exact Mass540.08
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(OC(F)(F)C(F)Cl)c1
InChIInChI=1S/C25H21Cl2F3N2O4/c1-34-16-5-6-17(19(14-16)36-25(29,30)23(27)28)22(33)31-11-8-24(9-12-31)21-3-2-10-32(21)18-7-4-15(26)13-20(18)35-24/h2-7,10,13-14,23H,8-9,11-12H2,1H3
InChIKeyFIFWBZYTYLOUHQ-UHFFFAOYSA-N
XLogP6.17
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone (CID 58551091) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(OC(F)(F)C(F)Cl)c1.
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone?
The InChIKey is FIFWBZYTYLOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4/c1-34-16-5-6-17(19(14-16)36-25(29,30)23(27)28)22(33)31-11-8-24(9-12-31)21-3-2-10-32(21)18-7-4-15(26)13-20(18)35-24/h2-7,10,13-14,23H,8-9,11-12H2,1H3.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone has a molecular weight of 541.35 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxyphenyl]methanone is sourced from PubChem (CID 58551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).