2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C43H46FN7O2Si — CID 140921223

IUPAC2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C43H46FN7O2Si/c1-27(2)50-19-18-29-22-39(49-51(29)26-40(50)52)48-38-21-28-20-33(41(44)42(45)34(28)25-47-38)35-23-46-24-36-32(35)16-17-37(36)53-54(43(3,4)5,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-15,20-25,27,37H,16-19,26,45H2,1-5H3,(H,47,48,49)
InChIKeyKBQNBDUOLGWRRI-UHFFFAOYSA-N
MW739.97 g/mol
LogP7.32
Rot. Bonds8

About 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 140921223) has the molecular formula C43H46FN7O2Si and a molecular weight of 739.97 g/mol. Its IUPAC name is 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID140921223
Molecular FormulaC43H46FN7O2Si
Molecular Weight739.97 g/mol
Exact Mass739.35
IUPAC Name2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C43H46FN7O2Si/c1-27(2)50-19-18-29-22-39(49-51(29)26-40(50)52)48-38-21-28-20-33(41(44)42(45)34(28)25-47-38)35-23-46-24-36-32(35)16-17-37(36)53-54(43(3,4)5,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-15,20-25,27,37H,16-19,26,45H2,1-5H3,(H,47,48,49)
InChIKeyKBQNBDUOLGWRRI-UHFFFAOYSA-N
XLogP7.32
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 140921223) is 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is KBQNBDUOLGWRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46FN7O2Si/c1-27(2)50-19-18-29-22-39(49-51(29)26-40(50)52)48-38-21-28-20-33(41(44)42(45)34(28)25-47-38)35-23-46-24-36-32(35)16-17-37(36)53-54(43(3,4)5,30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-15,20-25,27,37H,16-19,26,45H2,1-5H3,(H,47,48,49).
What are the key properties of 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 739.97 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 140921223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).