tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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

C37H50FN7O4Si — CID 140921431

IUPACtert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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
SMILESCc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C37H50FN7O4Si/c1-22(2)44-13-12-26-16-31(43-45(26)20-32(44)46)41-30-15-24-14-27(33(38)34(29(24)19-40-30)42-35(47)49-36(4,5)6)28-18-39-17-25(23(28)3)21-48-50(10,11)37(7,8)9/h14-19,22H,12-13,20-21H2,1-11H3,(H,42,47)(H,40,41,43)
InChIKeyXWWUUFCCANQVIC-UHFFFAOYSA-N
MW703.94 g/mol
LogP8.35
Rot. Bonds8

About tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 140921431) has the molecular formula C37H50FN7O4Si and a molecular weight of 703.94 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 CID140921431
Molecular FormulaC37H50FN7O4Si
Molecular Weight703.94 g/mol
Exact Mass703.37
IUPAC Nametert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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
SMILESCc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C37H50FN7O4Si/c1-22(2)44-13-12-26-16-31(43-45(26)20-32(44)46)41-30-15-24-14-27(33(38)34(29(24)19-40-30)42-35(47)49-36(4,5)6)28-18-39-17-25(23(28)3)21-48-50(10,11)37(7,8)9/h14-19,22H,12-13,20-21H2,1-11H3,(H,42,47)(H,40,41,43)
InChIKeyXWWUUFCCANQVIC-UHFFFAOYSA-N
XLogP8.35
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.94
LogP ≤ 58.35
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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 140921431) is tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 Cc1c(CO[Si](C)(C)C(C)(C)C)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 XWWUUFCCANQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O4Si/c1-22(2)44-13-12-26-16-31(43-45(26)20-32(44)46)41-30-15-24-14-27(33(38)34(29(24)19-40-30)42-35(47)49-36(4,5)6)28-18-39-17-25(23(28)3)21-48-50(10,11)37(7,8)9/h14-19,22H,12-13,20-21H2,1-11H3,(H,42,47)(H,40,41,43).
What are the key properties of tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 703.94 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-pyridinyl]-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 140921431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).