[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C20H21ClFN3O4 — CID 67189109

About [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67189109) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 67189109
• Molecular Formula: C20H21ClFN3O4
• Molecular Weight: 421.86 g/mol
• Exact Mass: 421.12
• IUPAC Name: [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O
• InChI: InChI=1S/C20H21ClFN3O4/c21-16-17-12(19(26)15(29-20(27)28)9-25(17)11-3-4-11)6-13(22)18(16)24-7-10-2-1-5-23-14(10)8-24/h6,9-11,14,23H,1-5,7-8H2,(H,27,28)/t10-,14+/m0/s1
• InChIKey: CKQLTOPSORKIQS-IINYFYTJSA-N
• XLogP: 3.37
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67189109) is [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O.

What is the InChIKey of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is CKQLTOPSORKIQS-IINYFYTJSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c21-16-17-12(19(26)15(29-20(27)28)9-25(17)11-3-4-11)6-13(22)18(16)24-7-10-2-1-5-23-14(10)8-24/h6,9-11,14,23H,1-5,7-8H2,(H,27,28)/t10-,14+/m0/s1.

What are the key properties of [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 421.86 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67189109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).