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

C26H23FN4O2 — CID 158522541

IUPAC2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
SMILESO=c1oc2ccccc2c2[nH]c(CNCC3CCCN3c3nccc4ccc(F)cc34)cc12
InChIInChI=1S/C26H23FN4O2/c27-17-8-7-16-9-10-29-25(21(16)12-17)31-11-3-4-19(31)15-28-14-18-13-22-24(30-18)20-5-1-2-6-23(20)33-26(22)32/h1-2,5-10,12-13,19,28,30H,3-4,11,14-15H2
InChIKeyHMJTXUHVPOAEMA-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.72
Rot. Bonds5

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

2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one (PubChem CID 158522541) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one.

Molecular Properties

Compound Name2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
PubChem CID158522541
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
SMILESO=c1oc2ccccc2c2[nH]c(CNCC3CCCN3c3nccc4ccc(F)cc34)cc12
InChIInChI=1S/C26H23FN4O2/c27-17-8-7-16-9-10-29-25(21(16)12-17)31-11-3-4-19(31)15-28-14-18-13-22-24(30-18)20-5-1-2-6-23(20)33-26(22)32/h1-2,5-10,12-13,19,28,30H,3-4,11,14-15H2
InChIKeyHMJTXUHVPOAEMA-UHFFFAOYSA-N
XLogP4.72
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[1-(7-fluoroisoquinolin-1-yl)-3-methoxypiperidin-4-yl]amino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one
CID 121429872
2-[2-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-1-hydroxyethyl]-3H-chromeno[3,4-d]imidazol-4-one
CID 121429780
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
CID 121433130
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542592
6-[2-(bromomethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542864
ethane;4-[4-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-oxobutyl]chromen-2-one;methanamine
CID 145101564
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
1-[2-(3-aminopropyl)pyrrolidin-1-yl]isoquinolin-7-ol
CID 106543368
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265
[4-[2-(methoxymethyl)pyrrolidin-1-yl]furo[3,2-c]pyridin-2-yl]boronic acid
CID 123357678
N-[[1-(3-methyl-2-pyridinyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62592710

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The IUPAC name of 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one (CID 158522541) is 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one.
What is the SMILES notation for 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The canonical SMILES for 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one is O=c1oc2ccccc2c2[nH]c(CNCC3CCCN3c3nccc4ccc(F)cc34)cc12.
What is the InChIKey of 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
The InChIKey is HMJTXUHVPOAEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c27-17-8-7-16-9-10-29-25(21(16)12-17)31-11-3-4-19(31)15-28-14-18-13-22-24(30-18)20-5-1-2-6-23(20)33-26(22)32/h1-2,5-10,12-13,19,28,30H,3-4,11,14-15H2.
What are the key properties of 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one?
2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one has a molecular weight of 442.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(7-fluoroisoquinolin-1-yl)pyrrolidin-2-yl]methylamino]methyl]-1H-chromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 158522541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).