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

C48H54FN7O4Si — CID 140921351

IUPACtert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C48H54FN7O4Si/c1-30(2)55-22-21-32-25-42(54-56(32)29-43(55)57)52-41-24-31-23-36(44(49)45(37(31)28-51-41)53-46(58)59-47(3,4)5)38-26-50-27-39-35(38)19-20-40(39)60-61(48(6,7)8,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,23-28,30,40H,19-22,29H2,1-8H3,(H,53,58)(H,51,52,54)
InChIKeyHPNKBCCWLSTVBX-UHFFFAOYSA-N
MW840.09 g/mol
LogP9.08
Rot. Bonds9

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

tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate (PubChem CID 140921351) has the molecular formula C48H54FN7O4Si and a molecular weight of 840.09 g/mol. Its IUPAC name is tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
PubChem CID140921351
Molecular FormulaC48H54FN7O4Si
Molecular Weight840.09 g/mol
Exact Mass839.40
IUPAC Nametert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C48H54FN7O4Si/c1-30(2)55-22-21-32-25-42(54-56(32)29-43(55)57)52-41-24-31-23-36(44(49)45(37(31)28-51-41)53-46(58)59-47(3,4)5)38-26-50-27-39-35(38)19-20-40(39)60-61(48(6,7)8,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,23-28,30,40H,19-22,29H2,1-8H3,(H,53,58)(H,51,52,54)
InChIKeyHPNKBCCWLSTVBX-UHFFFAOYSA-N
XLogP9.08
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate (CID 140921351) is tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate is CC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CCC6O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O.
What is the InChIKey of tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
The InChIKey is HPNKBCCWLSTVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN7O4Si/c1-30(2)55-22-21-32-25-42(54-56(32)29-43(55)57)52-41-24-31-23-36(44(49)45(37(31)28-51-41)53-46(58)59-47(3,4)5)38-26-50-27-39-35(38)19-20-40(39)60-61(48(6,7)8,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-18,23-28,30,40H,19-22,29H2,1-8H3,(H,53,58)(H,51,52,54).
What are the key properties of tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate has a molecular weight of 840.09 g/mol, XLogP of 9.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[7-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).