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

C28H31FN2O5 — CID 58550762

IUPAC(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC(C)(C)OC
InChIInChI=1S/C28H31FN2O5/c1-27(2,34-4)18-35-22-10-7-19(16-24(22)33-3)26(32)30-14-11-28(12-15-30)25-6-5-13-31(25)21-9-8-20(29)17-23(21)36-28/h5-10,13,16-17H,11-12,14-15,18H2,1-4H3
InChIKeyUQKDJTFSIYVVPY-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.95
Rot. Bonds6

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

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone (PubChem CID 58550762) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone
PubChem CID58550762
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC(C)(C)OC
InChIInChI=1S/C28H31FN2O5/c1-27(2,34-4)18-35-22-10-7-19(16-24(22)33-3)26(32)30-14-11-28(12-15-30)25-6-5-13-31(25)21-9-8-20(29)17-23(21)36-28/h5-10,13,16-17H,11-12,14-15,18H2,1-4H3
InChIKeyUQKDJTFSIYVVPY-UHFFFAOYSA-N
XLogP4.95
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone with MolForge

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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)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone?
The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone (CID 58550762) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone?
The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1OCC(C)(C)OC.
What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone?
The InChIKey is UQKDJTFSIYVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-27(2,34-4)18-35-22-10-7-19(16-24(22)33-3)26(32)30-14-11-28(12-15-30)25-6-5-13-31(25)21-9-8-20(29)17-23(21)36-28/h5-10,13,16-17H,11-12,14-15,18H2,1-4H3.
What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone?
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone has a molecular weight of 494.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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)-[3-methoxy-4-(2-methoxy-2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 58550762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).