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

C26H25FN6O2 — CID 170344062

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3ccccc3n2Cc2ccno2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C26H25FN6O2/c1-31-23-10-16-7-9-32(14-18(28)13-27)26(34)20(16)12-21(23)30-25(31)24-11-17-4-2-3-5-22(17)33(24)15-19-6-8-29-35-19/h2-6,8,10-12,18H,7,9,13-15,28H2,1H3/t18-/m1/s1
InChIKeySPEHRWXOLQGCHR-GOSISDBHSA-N
MW472.52 g/mol
LogP3.53
Rot. Bonds6

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

6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344062) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170344062
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3ccccc3n2Cc2ccno2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C26H25FN6O2/c1-31-23-10-16-7-9-32(14-18(28)13-27)26(34)20(16)12-21(23)30-25(31)24-11-17-4-2-3-5-22(17)33(24)15-19-6-8-29-35-19/h2-6,8,10-12,18H,7,9,13-15,28H2,1H3/t18-/m1/s1
InChIKeySPEHRWXOLQGCHR-GOSISDBHSA-N
XLogP3.53
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[5-(1-methylpyrrol-3-yl)benzimidazol-1-yl]phenyl]acetamide
CID 134154626
N-(1-(3-(1H-imidazol-1-yl)propyl)-5-((cyclohexyl(methyl)amino)methyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589793
3-chloro-N-[(1S,3R)-3-[5-(methylcarbamoyl)-2-pyridin-2-ylbenzimidazol-1-yl]cyclohexyl]-1,2-oxazole-5-carboxamide
CID 127044723
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(2-ethyl-3-oxoisoindolin-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322637
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 134277625
US11787802, Example 113
CID 169489679
2-[1-[(1-methylimidazol-2-yl)methyl]indol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 11111248
(9S,11S)-N-[(3-methylimidazol-4-yl)methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
CID 51138157
US20250346592, Example 148
CID 170344086
US20250346592, Example 227
CID 170344103
US20250346592, Example 228
CID 170344290
US20250346592, Example 111
CID 170603896

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170344062) is 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cn1c(-c2cc3ccccc3n2Cc2ccno2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is SPEHRWXOLQGCHR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-31-23-10-16-7-9-32(14-18(28)13-27)26(34)20(16)12-21(23)30-25(31)24-11-17-4-2-3-5-22(17)33(24)15-19-6-8-29-35-19/h2-6,8,10-12,18H,7,9,13-15,28H2,1H3/t18-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 472.52 g/mol, XLogP of 3.53, 6 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]-1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).