7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid

C19H23FN4O4 — CID 163684205

IUPAC7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C19H23FN4O4/c1-21-9-28-18-15-11(17(25)12(6-23-15)19(26)27)5-13(20)16(18)24-7-10-3-2-4-22-14(10)8-24/h5-6,10,14,21-22H,2-4,7-9H2,1H3,(H,23,25)(H,26,27)/t10-,14+/m0/s1
InChIKeyJNKSCEGVLWFVOO-IINYFYTJSA-N
MW390.42 g/mol
LogP1.11
Rot. Bonds5

About 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 163684205) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID163684205
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCNCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C19H23FN4O4/c1-21-9-28-18-15-11(17(25)12(6-23-15)19(26)27)5-13(20)16(18)24-7-10-3-2-4-22-14(10)8-24/h5-6,10,14,21-22H,2-4,7-9H2,1H3,(H,23,25)(H,26,27)/t10-,14+/m0/s1
InChIKeyJNKSCEGVLWFVOO-IINYFYTJSA-N
XLogP1.11
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid (CID 163684205) is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid is CNCOc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is JNKSCEGVLWFVOO-IINYFYTJSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-21-9-28-18-15-11(17(25)12(6-23-15)19(26)27)5-13(20)16(18)24-7-10-3-2-4-22-14(10)8-24/h5-6,10,14,21-22H,2-4,7-9H2,1H3,(H,23,25)(H,26,27)/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]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid?
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 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]-6-fluoro-8-(methylaminomethoxy)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 163684205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).