6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C27H27FN6O3 — CID 170603896

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCOc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3ccno3)c12
InChIInChI=1S/C27H27FN6O3/c1-32-22-10-16-7-9-33(14-18(29)13-28)27(35)20(16)12-21(22)31-26(32)23-11-17-4-3-5-24(36-2)25(17)34(23)15-19-6-8-30-37-19/h3-6,8,10-12,18H,7,9,13-15,29H2,1-2H3/t18-/m1/s1
InChIKeyNCVBQIBENRCKIJ-GOSISDBHSA-N
MW502.55 g/mol
LogP3.54
Rot. Bonds7

About 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170603896) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170603896
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCOc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3ccno3)c12
InChIInChI=1S/C27H27FN6O3/c1-32-22-10-16-7-9-33(14-18(29)13-28)27(35)20(16)12-21(22)31-26(32)23-11-17-4-3-5-24(36-2)25(17)34(23)15-19-6-8-30-37-19/h3-6,8,10-12,18H,7,9,13-15,29H2,1-2H3/t18-/m1/s1
InChIKeyNCVBQIBENRCKIJ-GOSISDBHSA-N
XLogP3.54
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170603896) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is COc1cccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(Cc3ccno3)c12.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is NCVBQIBENRCKIJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-32-22-10-16-7-9-33(14-18(29)13-28)27(35)20(16)12-21(22)31-26(32)23-11-17-4-3-5-24(36-2)25(17)34(23)15-19-6-8-30-37-19/h3-6,8,10-12,18H,7,9,13-15,29H2,1-2H3/t18-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 502.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170603896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).