6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid

C19H21F2N3O3 — CID 139670715

About 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid

6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 139670715) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 139670715
• Molecular Formula: C19H21F2N3O3
• Molecular Weight: 377.39 g/mol
• Exact Mass: 377.16
• IUPAC Name: 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid
• SMILES: NCC1CC12CCN(c1c(F)cc3c(c1F)N(C1CC1)C=C(C(=O)O)O3)C2
• InChI: InChI=1S/C19H21F2N3O3/c20-12-5-13-17(24(11-1-2-11)8-14(27-13)18(25)26)15(21)16(12)23-4-3-19(9-23)6-10(19)7-22/h5,8,10-11H,1-4,6-7,9,22H2,(H,25,26)
• InChIKey: RBWAWYPUTRNFDN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 79.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.39
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid (CID 139670715) is 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid is NCC1CC12CCN(c1c(F)cc3c(c1F)N(C1CC1)C=C(C(=O)O)O3)C2.

What is the InChIKey of 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid?

The InChIKey is RBWAWYPUTRNFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-12-5-13-17(24(11-1-2-11)8-14(27-13)18(25)26)15(21)16(12)23-4-3-19(9-23)6-10(19)7-22/h5,8,10-11H,1-4,6-7,9,22H2,(H,25,26).

What are the key properties of 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid?

6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 139670715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).