tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate

C22H25FN6O4 — CID 137310480

IUPACtert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
SMILESCN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C22H25FN6O4/c1-22(2,3)33-21(32)26-20-14-10-24-16(8-12(14)7-15(30)19(20)23)25-17-9-13-5-6-28(4)18(31)11-29(13)27-17/h7-10,30H,5-6,11H2,1-4H3,(H,26,32)(H,24,25,27)
InChIKeyNUSUSYILLONOJX-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate (PubChem CID 137310480) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
PubChem CID137310480
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Nametert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate
SMILESCN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
InChIInChI=1S/C22H25FN6O4/c1-22(2,3)33-21(32)26-20-14-10-24-16(8-12(14)7-15(30)19(20)23)25-17-9-13-5-6-28(4)18(31)11-29(13)27-17/h7-10,30H,5-6,11H2,1-4H3,(H,26,32)(H,24,25,27)
InChIKeyNUSUSYILLONOJX-UHFFFAOYSA-N
XLogP3.38
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate with MolForge

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Related Compounds

[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamic acid
CID 137287918
tert-butyl N-[6-cyclopropyl-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 135343494
tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135342636
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[7-oxo-6-(2,2,2-trifluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]isoquinolin-8-yl]carbamate
CID 135342560
tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135343371
tert-butyl N-[5-[8-chloro-3-[(6-cyclopropyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135343394
2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343215
1-amino-N-methyl-6-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-N-(5-oxo-4H-pyridin-3-yl)-2,7-naphthyridine-3-carboxamide
CID 158942204
2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 159846757
2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135344704
2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-(trideuteriomethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342477
2-[[8-amino-6-(8-hydroxy-4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135344919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-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-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate (CID 137310480) is tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-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-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-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-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate is CN1CCc2cc(Nc3cc4cc(O)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O.
What is the InChIKey of tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
The InChIKey is NUSUSYILLONOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4/c1-22(2,3)33-21(32)26-20-14-10-24-16(8-12(14)7-15(30)19(20)23)25-17-9-13-5-6-28(4)18(31)11-29(13)27-17/h7-10,30H,5-6,11H2,1-4H3,(H,26,32)(H,24,25,27).
What are the key properties of tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate has a molecular weight of 456.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-6-hydroxy-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 137310480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).