tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate

C33H37F2N7O3 — CID 176695618

IUPACtert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate
SMILESCc1cc(C)c(-c2cc3cc(Nc4nn5c(c4F)CCN(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)C5)ncc3cc2F)cn1
InChIInChI=1S/C33H37F2N7O3/c1-19-12-20(2)36-17-25(19)24-13-21-15-28(37-16-22(21)14-26(24)34)38-31-30(35)27-8-11-41(29(43)18-42(27)39-31)23-6-9-40(10-7-23)32(44)45-33(3,4)5/h12-17,23H,6-11,18H2,1-5H3,(H,37,38,39)
InChIKeyAVAHKIQHYPUMAV-UHFFFAOYSA-N
MW617.70 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate (PubChem CID 176695618) has the molecular formula C33H37F2N7O3 and a molecular weight of 617.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate
PubChem CID176695618
Molecular FormulaC33H37F2N7O3
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC Nametert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate
SMILESCc1cc(C)c(-c2cc3cc(Nc4nn5c(c4F)CCN(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)C5)ncc3cc2F)cn1
InChIInChI=1S/C33H37F2N7O3/c1-19-12-20(2)36-17-25(19)24-13-21-15-28(37-16-22(21)14-26(24)34)38-31-30(35)27-8-11-41(29(43)18-42(27)39-31)23-6-9-40(10-7-23)32(44)45-33(3,4)5/h12-17,23H,6-11,18H2,1-5H3,(H,37,38,39)
InChIKeyAVAHKIQHYPUMAV-UHFFFAOYSA-N
XLogP5.92
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(2-tert-butylpiperidin-4-yl)-2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 176695008
tert-butyl 2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]carbamoyloxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176695601
5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176695205
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 7-[7-fluoro-3-[[(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176694952
tert-butyl 4-(2-methyl-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
CID 151172826
tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 170185752
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
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
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate (CID 176695618) is tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate is Cc1cc(C)c(-c2cc3cc(Nc4nn5c(c4F)CCN(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)C5)ncc3cc2F)cn1.
What is the InChIKey of tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate?
The InChIKey is AVAHKIQHYPUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7O3/c1-19-12-20(2)36-17-25(19)24-13-21-15-28(37-16-22(21)14-26(24)34)38-31-30(35)27-8-11-41(29(43)18-42(27)39-31)23-6-9-40(10-7-23)32(44)45-33(3,4)5/h12-17,23H,6-11,18H2,1-5H3,(H,37,38,39).
What are the key properties of tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate has a molecular weight of 617.70 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-fluoro-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176695618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).