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

C29H30FN5O3 — CID 170604207

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]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(Cc3ccc(C)o3)c12
InChIInChI=1S/C29H30FN5O3/c1-17-7-8-21(38-17)16-35-25(12-19-5-4-6-26(37-3)27(19)35)28-32-23-13-22-18(11-24(23)33(28)2)9-10-34(29(22)36)15-20(31)14-30/h4-8,11-13,20H,9-10,14-16,31H2,1-3H3/t20-/m1/s1
InChIKeyBKQLXFMMBQDQDC-HXUWFJFHSA-N
MW515.59 g/mol
LogP4.45
Rot. Bonds7

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

6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170604207) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170604207
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]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(Cc3ccc(C)o3)c12
InChIInChI=1S/C29H30FN5O3/c1-17-7-8-21(38-17)16-35-25(12-19-5-4-6-26(37-3)27(19)35)28-32-23-13-22-18(11-24(23)33(28)2)9-10-34(29(22)36)15-20(31)14-30/h4-8,11-13,20H,9-10,14-16,31H2,1-3H3/t20-/m1/s1
InChIKeyBKQLXFMMBQDQDC-HXUWFJFHSA-N
XLogP4.45
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170604207) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]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(Cc3ccc(C)o3)c12.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is BKQLXFMMBQDQDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-17-7-8-21(38-17)16-35-25(12-19-5-4-6-26(37-3)27(19)35)28-32-23-13-22-18(11-24(23)33(28)2)9-10-34(29(22)36)15-20(31)14-30/h4-8,11-13,20H,9-10,14-16,31H2,1-3H3/t20-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 515.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-[7-methoxy-1-[(5-methylfuran-2-yl)methyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170604207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).