(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone

C27H32FN3O2 — CID 163627454

About (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 163627454) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

• Compound Name: (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone
• PubChem CID: 163627454
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone
• SMILES: CNC(C)(C)C1=C(C)C=C(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)CC1
• InChI: InChI=1S/C27H32FN3O2/c1-18-16-19(7-9-21(18)26(2,3)29-4)25(32)30-14-11-27(12-15-30)24-6-5-13-31(24)22-10-8-20(28)17-23(22)33-27/h5-6,8,10,13,16-17,29H,7,9,11-12,14-15H2,1-4H3
• InChIKey: HTFJQPWNABMNLZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone?

The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone (CID 163627454) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone.

What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone?

The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone is CNC(C)(C)C1=C(C)C=C(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)CC1.

What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone?

The InChIKey is HTFJQPWNABMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-18-16-19(7-9-21(18)26(2,3)29-4)25(32)30-14-11-27(12-15-30)24-6-5-13-31(24)22-10-8-20(28)17-23(22)33-27/h5-6,8,10,13,16-17,29H,7,9,11-12,14-15H2,1-4H3.

What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone?

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-4-[2-(methylamino)propan-2-yl]cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 163627454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).