tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H40FN7O6S — CID 146310286

IUPACtert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CS(=O)(=O)N(C)CC5C)ncc3cc2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FN7O6S/c1-19-17-39(9)48(44,45)18-40-26(19)13-29(38-40)37-28-12-21-10-23(25(34)11-22(21)14-36-28)24-15-35-16-27(20(24)2)41(30(42)46-32(3,4)5)31(43)47-33(6,7)8/h10-16,19H,17-18H2,1-9H3,(H,36,37,38)
InChIKeyMITOHWSMBFWNPB-UHFFFAOYSA-N
MW681.79 g/mol
LogP6.70
Rot. Bonds4

About tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146310286) has the molecular formula C33H40FN7O6S and a molecular weight of 681.79 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID146310286
Molecular FormulaC33H40FN7O6S
Molecular Weight681.79 g/mol
Exact Mass681.27
IUPAC Nametert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CS(=O)(=O)N(C)CC5C)ncc3cc2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FN7O6S/c1-19-17-39(9)48(44,45)18-40-26(19)13-29(38-40)37-28-12-21-10-23(25(34)11-22(21)14-36-28)24-15-35-16-27(20(24)2)41(30(42)46-32(3,4)5)31(43)47-33(6,7)8/h10-16,19H,17-18H2,1-9H3,(H,36,37,38)
InChIKeyMITOHWSMBFWNPB-UHFFFAOYSA-N
XLogP6.70
TPSA148.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-amine
CID 146310288
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-[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
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310431
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
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310437
(4S)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310362
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310247
[5-[3-(cyclopentylcarbamoylamino)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 146464080
tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176695601
2-[[7-fluoro-6-[(4R)-4-fluoro-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 159374919
2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 158494989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146310286) is tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(-c2cc3cc(Nc4cc5n(n4)CS(=O)(=O)N(C)CC5C)ncc3cc2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MITOHWSMBFWNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O6S/c1-19-17-39(9)48(44,45)18-40-26(19)13-29(38-40)37-28-12-21-10-23(25(34)11-22(21)14-36-28)24-15-35-16-27(20(24)2)41(30(42)46-32(3,4)5)31(43)47-33(6,7)8/h10-16,19H,17-18H2,1-9H3,(H,36,37,38).
What are the key properties of tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 681.79 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[(4,6-dimethyl-7,7-dioxo-5,8-dihydro-4H-pyrazolo[5,1-e][1,2,6]thiadiazepin-2-yl)amino]-7-fluoroisoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146310286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).