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

C29H29F4N7O3 — CID 135342560

IUPACtert-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
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CC(F)(F)F)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C29H29F4N7O3/c1-16-5-7-34-12-20(16)19-9-17-10-22(35-13-21(17)26(25(19)30)37-27(42)43-28(2,3)4)36-23-11-18-6-8-39(15-29(31,32)33)24(41)14-40(18)38-23/h5,7,9-13H,6,8,14-15H2,1-4H3,(H,37,42)(H,35,36,38)
InChIKeyJCLZYIBHTCCDKI-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.98
Rot. Bonds5

About 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

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 (PubChem CID 135342560) has the molecular formula C29H29F4N7O3 and a molecular weight of 599.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135342560
Molecular FormulaC29H29F4N7O3
Molecular Weight599.59 g/mol
Exact Mass599.23
IUPAC Nametert-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
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CC(F)(F)F)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C29H29F4N7O3/c1-16-5-7-34-12-20(16)19-9-17-10-22(35-13-21(17)26(25(19)30)37-27(42)43-28(2,3)4)36-23-11-18-6-8-39(15-29(31,32)33)24(41)14-40(18)38-23/h5,7,9-13H,6,8,14-15H2,1-4H3,(H,37,42)(H,35,36,38)
InChIKeyJCLZYIBHTCCDKI-UHFFFAOYSA-N
XLogP5.98
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921392
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
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
ethyl (1S,2R,3S)-2-[(dimethylamino)methyl]-3-[[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]carbamoyl]cyclopropane-1-carboxylate
CID 140921271
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
[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-[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
tert-butyl N-[7-fluoro-6-(4-methyl-3-pyridinyl)-3-[[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropanecarbonyl]amino]isoquinolin-8-yl]carbamate
CID 140921584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(CC(F)(F)F)CC4)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of 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?
The InChIKey is JCLZYIBHTCCDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N7O3/c1-16-5-7-34-12-20(16)19-9-17-10-22(35-13-21(17)26(25(19)30)37-27(42)43-28(2,3)4)36-23-11-18-6-8-39(15-29(31,32)33)24(41)14-40(18)38-23/h5,7,9-13H,6,8,14-15H2,1-4H3,(H,37,42)(H,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 599.59 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135342560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).