7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid

C29H25F2N5O3 — CID 162042432

About 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid

7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 162042432) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 162042432
• Molecular Formula: C29H25F2N5O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1Cc1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC[C@@]4(C[C@H]4N)C3)c1-2
• InChI: InChI=1S/C29H25F2N5O3/c1-33-20-9-19(30)25(31)23-17(20)8-21-24(23)26(35-7-6-29(13-35)10-22(29)32)18(11-34-21)14-2-3-15-4-5-16(28(38)39)27(37)36(15)12-14/h2-5,9,11-12,22,33H,6-8,10,13,32H2,1H3,(H,38,39)/t22-,29-/m1/s1
• InChIKey: YXLMTIGKUFOSRY-KPURRNSFSA-N
• XLogP: 3.88
• TPSA: 112.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 162042432) is 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c1Cc1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC[C@@]4(C[C@H]4N)C3)c1-2.

What is the InChIKey of 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is YXLMTIGKUFOSRY-KPURRNSFSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-33-20-9-19(30)25(31)23-17(20)8-21-24(23)26(35-7-6-29(13-35)10-22(29)32)18(11-34-21)14-2-3-15-4-5-16(28(38)39)27(37)36(15)12-14/h2-5,9,11-12,22,33H,6-8,10,13,32H2,1H3,(H,38,39)/t22-,29-/m1/s1.

What are the key properties of 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 162042432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).