2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one

C23H21FN4O — CID 170344104

IUPAC2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc3c(c(F)c21)CCNC3=O
InChIInChI=1S/C23H21FN4O/c1-27-21-17(11-16-15(20(21)24)8-9-25-23(16)29)26-22(27)19-10-14-4-2-3-5-18(14)28(19)12-13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29)
InChIKeyLXUBZTHUUZZIIT-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.03
Rot. Bonds3

About 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one

2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344104) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one
PubChem CID170344104
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc3c(c(F)c21)CCNC3=O
InChIInChI=1S/C23H21FN4O/c1-27-21-17(11-16-15(20(21)24)8-9-25-23(16)29)26-22(27)19-10-14-4-2-3-5-18(14)28(19)12-13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29)
InChIKeyLXUBZTHUUZZIIT-UHFFFAOYSA-N
XLogP4.03
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one (CID 170344104) is 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one is Cn1c(-c2cc3ccccc3n2CC2CC2)nc2cc3c(c(F)c21)CCNC3=O.
What is the InChIKey of 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one?
The InChIKey is LXUBZTHUUZZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-27-21-17(11-16-15(20(21)24)8-9-25-23(16)29)26-22(27)19-10-14-4-2-3-5-18(14)28(19)12-13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3,(H,25,29).
What are the key properties of 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one?
2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one has a molecular weight of 388.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)indol-2-yl]-9-fluoro-1-methyl-7,8-dihydro-6H-imidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).