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

C31H34FN7O2 — CID 170604061

IUPAC6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(OCCn4cccn4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C31H34FN7O2/c1-36-26-14-21-8-11-37(19-23(33)17-32)31(40)24(21)16-25(26)35-30(36)27-15-22-4-2-5-28(29(22)39(27)18-20-6-7-20)41-13-12-38-10-3-9-34-38/h2-5,9-10,14-16,20,23H,6-8,11-13,17-19,33H2,1H3/t23-/m1/s1
InChIKeyWHTVMZKRXKNTRN-HSZRJFAPSA-N
MW555.66 g/mol
LogP4.18
Rot. Bonds10

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

6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170604061) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)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-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170604061
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESCn1c(-c2cc3cccc(OCCn4cccn4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H](N)CF)C3=O
InChIInChI=1S/C31H34FN7O2/c1-36-26-14-21-8-11-37(19-23(33)17-32)31(40)24(21)16-25(26)35-30(36)27-15-22-4-2-5-28(29(22)39(27)18-20-6-7-20)41-13-12-38-10-3-9-34-38/h2-5,9-10,14-16,20,23H,6-8,11-13,17-19,33H2,1H3/t23-/m1/s1
InChIKeyWHTVMZKRXKNTRN-HSZRJFAPSA-N
XLogP4.18
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)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-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)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-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170604061) is 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)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-(2-pyrazol-1-ylethoxy)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-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cn1c(-c2cc3cccc(OCCn4cccn4)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-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is WHTVMZKRXKNTRN-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-36-26-14-21-8-11-37(19-23(33)17-32)31(40)24(21)16-25(26)35-30(36)27-15-22-4-2-5-28(29(22)39(27)18-20-6-7-20)41-13-12-38-10-3-9-34-38/h2-5,9-10,14-16,20,23H,6-8,11-13,17-19,33H2,1H3/t23-/m1/s1.
What are the key properties of 6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2S)-2-amino-3-fluoropropyl]-2-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 555.66 g/mol, XLogP of 4.18, 10 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-[1-(cyclopropylmethyl)-7-(2-pyrazol-1-ylethoxy)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170604061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).