6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

C21H24ClFN4O4 — CID 58317671

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317671) has the molecular formula C21H24ClFN4O4 and a molecular weight of 450.90 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 58317671
• Molecular Formula: C21H24ClFN4O4
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.15
• IUPAC Name: 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3C2=O)c(CO)c1
• InChI: InChI=1S/C21H24ClFN4O4/c1-30-13-3-2-11(12(6-13)9-28)7-27-8-14-17(21(27)29)19(22)26-20(18(14)23)25-16-4-5-31-10-15(16)24/h2-3,6,15-16,28H,4-5,7-10,24H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: VBCYYBGEWUHGRX-JKSUJKDBSA-N
• XLogP: 2.06
• TPSA: 109.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 58317671) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3C2=O)c(CO)c1.

What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is VBCYYBGEWUHGRX-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24ClFN4O4/c1-30-13-3-2-11(12(6-13)9-28)7-27-8-14-17(21(27)29)19(22)26-20(18(14)23)25-16-4-5-31-10-15(16)24/h2-3,6,15-16,28H,4-5,7-10,24H2,1H3,(H,25,26)/t15-,16+/m0/s1.

What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one?

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 450.90 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).