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

C21H24ClFN4O4 — CID 86654738

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C21H24ClFN4O4/c1-29-12-4-3-11(16(7-12)30-2)8-27-9-13-17(21(27)28)19(22)26-20(18(13)23)25-15-5-6-31-10-14(15)24/h3-4,7,14-15H,5-6,8-10,24H2,1-2H3,(H,25,26)/t14-,15+/m0/s1
InChIKeyLYCVMZUKDAMSOO-LSDHHAIUSA-N
MW450.90 g/mol
LogP2.58
Rot. Bonds6

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 86654738) 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-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID86654738
Molecular FormulaC21H24ClFN4O4
Molecular Weight450.90 g/mol
Exact Mass450.15
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C21H24ClFN4O4/c1-29-12-4-3-11(16(7-12)30-2)8-27-9-13-17(21(27)28)19(22)26-20(18(13)23)25-15-5-6-31-10-14(15)24/h3-4,7,14-15H,5-6,8-10,24H2,1-2H3,(H,25,26)/t14-,15+/m0/s1
InChIKeyLYCVMZUKDAMSOO-LSDHHAIUSA-N
XLogP2.58
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317511
tert-butyl 2-[(1S,2S)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317548
(R)-2-(4-Chloro-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanamide
CID 58317560
(R)-methyl 2-(4-chloro-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanoate
CID 58317585
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317615
(R)-2-(4-Chloro-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanoic acid
CID 58317647
tert-butyl 2-[(1R,2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317658
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
tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate
CID 58317709
(S)-tert-Butyl 1-(4-chloro-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)pyrrolidin-3-ylcarbamate
CID 58317729
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-5-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 67274783
Ethyl 7-(3-((tert-butoxycarbonyl)amino)pyrrolidin-1-yl)-1-(2,4-dimethoxybenzyl)-5-ethyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 67274857

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one (CID 86654738) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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(OC)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is LYCVMZUKDAMSOO-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24ClFN4O4/c1-29-12-4-3-11(16(7-12)30-2)8-27-9-13-17(21(27)28)19(22)26-20(18(13)23)25-15-5-6-31-10-14(15)24/h3-4,7,14-15H,5-6,8-10,24H2,1-2H3,(H,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 450.90 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 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-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 86654738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).