6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C32H34FN7O — CID 170344103

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(/C=C/Cn4ccnc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C32H34FN7O/c1-37-28-14-23-9-12-39(19-25(34)17-33)32(41)26(23)16-27(28)36-31(37)29-15-24-5-2-4-22(6-3-11-38-13-10-35-20-38)30(24)40(29)18-21-7-8-21/h2-6,10,13-16,20-21,25H,7-9,11-12,17-19,34H2,1H3/b6-3+/t25-/m1/s1
InChIKeySRGWEQKWOPQIRN-JARBLVMWSA-N
MW551.67 g/mol
LogP4.81
Rot. Bonds9

About 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344103) has the molecular formula C32H34FN7O and a molecular weight of 551.67 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170344103
Molecular FormulaC32H34FN7O
Molecular Weight551.67 g/mol
Exact Mass551.28
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(/C=C/Cn4ccnc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C32H34FN7O/c1-37-28-14-23-9-12-39(19-25(34)17-33)32(41)26(23)16-27(28)36-31(37)29-15-24-5-2-4-22(6-3-11-38-13-10-35-20-38)30(24)40(29)18-21-7-8-21/h2-6,10,13-16,20-21,25H,7-9,11-12,17-19,34H2,1H3/b6-3+/t25-/m1/s1
InChIKeySRGWEQKWOPQIRN-JARBLVMWSA-N
XLogP4.81
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]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-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170344103) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]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-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]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-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cn1c(-c2cc3cccc(/C=C/Cn4ccnc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is SRGWEQKWOPQIRN-JARBLVMWSA-N. The full InChI is InChI=1S/C32H34FN7O/c1-37-28-14-23-9-12-39(19-25(34)17-33)32(41)26(23)16-27(28)36-31(37)29-15-24-5-2-4-22(6-3-11-38-13-10-35-20-38)30(24)40(29)18-21-7-8-21/h2-6,10,13-16,20-21,25H,7-9,11-12,17-19,34H2,1H3/b6-3+/t25-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 551.67 g/mol, XLogP of 4.81, 9 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-[1-(cyclopropylmethyl)-7-[(E)-3-imidazol-1-ylprop-1-enyl]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).