2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one

C27H25FN4O3 — CID 121429872

IUPAC2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
SMILESCOC1CN(c2nccc3ccc(F)cc23)CCC1NCc1cc2c(=O)oc3ccccc3c2[nH]1
InChIInChI=1S/C27H25FN4O3/c1-34-24-15-32(26-20-12-17(28)7-6-16(20)8-10-29-26)11-9-22(24)30-14-18-13-21-25(31-18)19-4-2-3-5-23(19)35-27(21)33/h2-8,10,12-13,22,24,30-31H,9,11,14-15H2,1H3
InChIKeyRFXPWDBEPOSSQK-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.35
Rot. Bonds5

About 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one

2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one (PubChem CID 121429872) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one.

Molecular Properties

Compound Name2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
PubChem CID121429872
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
SMILESCOC1CN(c2nccc3ccc(F)cc23)CCC1NCc1cc2c(=O)oc3ccccc3c2[nH]1
InChIInChI=1S/C27H25FN4O3/c1-34-24-15-32(26-20-12-17(28)7-6-16(20)8-10-29-26)11-9-22(24)30-14-18-13-21-25(31-18)19-4-2-3-5-23(19)35-27(21)33/h2-8,10,12-13,22,24,30-31H,9,11,14-15H2,1H3
InChIKeyRFXPWDBEPOSSQK-UHFFFAOYSA-N
XLogP4.35
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-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

2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 158522541
1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-amine
CID 121415476
1-(7-fluoroisoquinolin-1-yl)-3-phenylmethoxypiperidin-4-amine
CID 121415479
6-fluoro-4-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]chromen-2-one
CID 121415524
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
methyl (Z)-3-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]prop-2-enoate
CID 121433037
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
CID 121433130
ethyl 4-amino-1-(7-fluoroisoquinolin-1-yl)piperidine-3-carboxylate;hydrochloride
CID 121415486
benzyl N-[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-3-yl]methyl]carbamate;benzyl N-(pyrrolidin-3-ylmethyl)carbamate;1-chloro-7-fluoroisoquinoline;hydrochloride
CID 159813908
ethanol;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one;2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-1-(2-trimethylsilylethoxymethyl)chromeno[3,4-d]imidazol-4-one;dihydrochloride
CID 158553206
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385
(2R)-2-(4-bromophenyl)-4-(7-fluoroisoquinolin-1-yl)morpholine
CID 97077681

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The IUPAC name of 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one (CID 121429872) is 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one.
What is the SMILES notation for 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The canonical SMILES for 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one is COC1CN(c2nccc3ccc(F)cc23)CCC1NCc1cc2c(=O)oc3ccccc3c2[nH]1.
What is the InChIKey of 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The InChIKey is RFXPWDBEPOSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-34-24-15-32(26-20-12-17(28)7-6-16(20)8-10-29-26)11-9-22(24)30-14-18-13-21-25(31-18)19-4-2-3-5-23(19)35-27(21)33/h2-8,10,12-13,22,24,30-31H,9,11,14-15H2,1H3.
What are the key properties of 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one has a molecular weight of 472.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 121429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).