N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine

C23H24FN7O2S — CID 146310288

IUPACN-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2cc1F
InChIInChI=1S/C23H24FN7O2S/c1-13-11-30(3)34(32,33)12-31-21(13)7-23(29-31)28-22-6-15-4-17(19(24)5-16(15)8-27-22)18-9-26-10-20(25)14(18)2/h4-10,13H,11-12,25H2,1-3H3,(H,27,28,29)
InChIKeyQUBDBMRLURGURZ-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.60
Rot. Bonds3

About N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine

N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine (PubChem CID 146310288) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine.

Molecular Properties

Compound NameN-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine
PubChem CID146310288
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC NameN-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2cc1F
InChIInChI=1S/C23H24FN7O2S/c1-13-11-30(3)34(32,33)12-31-21(13)7-23(29-31)28-22-6-15-4-17(19(24)5-16(15)8-27-22)18-9-26-10-20(25)14(18)2/h4-10,13H,11-12,25H2,1-3H3,(H,27,28,29)
InChIKeyQUBDBMRLURGURZ-UHFFFAOYSA-N
XLogP3.60
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146310286
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310431
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310437
(4S)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310362
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310247
5-[7-fluoro-3-[(6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-1,6-dimethylpyrimidin-2-one
CID 166707941
2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-4-hydroxy-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310249
2-[[6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310244
2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342869
2-[[7-fluoro-6-[(4R)-4-fluoro-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 159374919
2-[[7-fluoro-6-(4-methyl-8-oxo-6,7-dihydro-5H-1,5-naphthyridin-3-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 159196921
2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-methyl-4,8-dihydropyrazolo[1,5-e][1,2,5]oxadiazepin-7-one
CID 160913417

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine?
The IUPAC name of N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine (CID 146310288) is N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine.
What is the SMILES notation for N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine?
The canonical SMILES for N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)CC4C)ncc2cc1F.
What is the InChIKey of N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine?
The InChIKey is QUBDBMRLURGURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-13-11-30(3)34(32,33)12-31-21(13)7-23(29-31)28-22-6-15-4-17(19(24)5-16(15)8-27-22)18-9-26-10-20(25)14(18)2/h4-10,13H,11-12,25H2,1-3H3,(H,27,28,29).
What are the key properties of N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine?
N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine has a molecular weight of 481.56 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine is sourced from PubChem (CID 146310288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).