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

C28H24F2N6O3 — CID 155775734

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

7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 155775734) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 155775734
• Molecular Formula: C28H24F2N6O3
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.19
• IUPAC Name: 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC[C@]4(C[C@H]4N)C3)c12
• InChI: InChI=1S/C28H24F2N6O3/c1-32-18-8-17(29)22(30)20-21-24(35-7-6-28(12-35)9-19(28)31)16(10-33-25(21)34-23(18)20)13-2-3-14-4-5-15(27(38)39)26(37)36(14)11-13/h2-5,8,10-11,19,32H,6-7,9,12,31H2,1H3,(H,33,34)(H,38,39)/t19-,28+/m1/s1
• InChIKey: XSMACGQISWMDQJ-GDJIYFAZSA-N
• XLogP: 3.94
• TPSA: 128.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 155775734) is 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4ccc(C(=O)O)c(=O)n4c3)c(N3CC[C@]4(C[C@H]4N)C3)c12.

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

The InChIKey is XSMACGQISWMDQJ-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-32-18-8-17(29)22(30)20-21-24(35-7-6-28(12-35)9-19(28)31)16(10-33-25(21)34-23(18)20)13-2-3-14-4-5-15(27(38)39)26(37)36(14)11-13/h2-5,8,10-11,19,32H,6-7,9,12,31H2,1H3,(H,33,34)(H,38,39)/t19-,28+/m1/s1.

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

7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 530.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 155775734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).