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

C25H28FN5O2 — CID 170603925

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCCn1c(-c2nc3cc4c(cc3n2C)CCN(C[C@H](N)CF)C4=O)cc2cccc(OC)c21
InChIInChI=1S/C25H28FN5O2/c1-4-31-21(11-16-6-5-7-22(33-3)23(16)31)24-28-19-12-18-15(10-20(19)29(24)2)8-9-30(25(18)32)14-17(27)13-26/h5-7,10-12,17H,4,8-9,13-14,27H2,1-3H3/t17-/m1/s1
InChIKeyMIPJPTHVKYWLQC-QGZVFWFLSA-N
MW449.53 g/mol
LogP3.52
Rot. Bonds6

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

6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170603925) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170603925
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCCn1c(-c2nc3cc4c(cc3n2C)CCN(C[C@H](N)CF)C4=O)cc2cccc(OC)c21
InChIInChI=1S/C25H28FN5O2/c1-4-31-21(11-16-6-5-7-22(33-3)23(16)31)24-28-19-12-18-15(10-20(19)29(24)2)8-9-30(25(18)32)14-17(27)13-26/h5-7,10-12,17H,4,8-9,13-14,27H2,1-3H3/t17-/m1/s1
InChIKeyMIPJPTHVKYWLQC-QGZVFWFLSA-N
XLogP3.52
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(furan-3-ylmethyl)-7-methoxyindol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170603958
methyl N-[(2R)-1-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxypropan-2-yl]carbamate
CID 170603936
6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170604228
[(2R)-1-[2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
CID 170344180
6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-7-(morpholin-3-ylmethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170344187
2-[1-[2-(difluoromethoxy)ethyl]-7-methoxyindol-2-yl]-1-methyl-6-[[(3S)-morpholin-3-yl]methyl]-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170603894
6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170344122
2-[1-(cyclopropylmethyl)-7-methoxyindol-2-yl]-1-methyl-6-(morpholin-3-ylmethyl)-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170344218
6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-methoxypyrrolo[2,3-c]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
CID 170604186
[1-[2-[1-(cyclopropylmethyl)-7-[2-(4-fluoroimidazol-1-yl)propoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
CID 170344353
[1-[2-[1-(cyclopropylmethyl)-7-[(2-oxopyrrolidin-3-yl)methoxy]indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
CID 170344128
2-[1-(cyclopropylmethyl)-2-[6-(3-fluoropropyl)-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]indol-7-yl]oxyethyl N-methylcarbamate
CID 170604115

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-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-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170603925) is 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-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-ethyl-7-methoxyindol-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-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is CCn1c(-c2nc3cc4c(cc3n2C)CCN(C[C@H](N)CF)C4=O)cc2cccc(OC)c21.
What is the InChIKey of 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is MIPJPTHVKYWLQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-4-31-21(11-16-6-5-7-22(33-3)23(16)31)24-28-19-12-18-15(10-20(19)29(24)2)8-9-30(25(18)32)14-17(27)13-26/h5-7,10-12,17H,4,8-9,13-14,27H2,1-3H3/t17-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 449.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-3-fluoropropyl]-2-(1-ethyl-7-methoxyindol-2-yl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170603925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).