tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate

C45H47F3N8O5 — CID 135342361

IUPACtert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nccc(-c3cc4cc(Nc5cc6n(n5)CC(=O)N(CC(F)F)CC6)ncc4c(NC(=O)OC(C)(C)C)c3F)c2C)cc1
InChIInChI=1S/C45H47F3N8O5/c1-27-34(15-17-49-43(27)55(23-28-7-11-32(59-5)12-8-28)24-29-9-13-33(60-6)14-10-29)35-19-30-20-38(50-22-36(30)42(41(35)48)52-44(58)61-45(2,3)4)51-39-21-31-16-18-54(25-37(46)47)40(57)26-56(31)53-39/h7-15,17,19-22,37H,16,18,23-26H2,1-6H3,(H,52,58)(H,50,51,53)
InChIKeyBULWJXCCFMWSGZ-UHFFFAOYSA-N
MW836.92 g/mol
LogP8.91
Rot. Bonds13

About tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate

tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate (PubChem CID 135342361) has the molecular formula C45H47F3N8O5 and a molecular weight of 836.92 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate
PubChem CID135342361
Molecular FormulaC45H47F3N8O5
Molecular Weight836.92 g/mol
Exact Mass836.36
IUPAC Nametert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nccc(-c3cc4cc(Nc5cc6n(n5)CC(=O)N(CC(F)F)CC6)ncc4c(NC(=O)OC(C)(C)C)c3F)c2C)cc1
InChIInChI=1S/C45H47F3N8O5/c1-27-34(15-17-49-43(27)55(23-28-7-11-32(59-5)12-8-28)24-29-9-13-33(60-6)14-10-29)35-19-30-20-38(50-22-36(30)42(41(35)48)52-44(58)61-45(2,3)4)51-39-21-31-16-18-54(25-37(46)47)40(57)26-56(31)53-39/h7-15,17,19-22,37H,16,18,23-26H2,1-6H3,(H,52,58)(H,50,51,53)
InChIKeyBULWJXCCFMWSGZ-UHFFFAOYSA-N
XLogP8.91
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.92
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate (CID 135342361) is tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nccc(-c3cc4cc(Nc5cc6n(n5)CC(=O)N(CC(F)F)CC6)ncc4c(NC(=O)OC(C)(C)C)c3F)c2C)cc1.
What is the InChIKey of tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate?
The InChIKey is BULWJXCCFMWSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N8O5/c1-27-34(15-17-49-43(27)55(23-28-7-11-32(59-5)12-8-28)24-29-9-13-33(60-6)14-10-29)35-19-30-20-38(50-22-36(30)42(41(35)48)52-44(58)61-45(2,3)4)51-39-21-31-16-18-54(25-37(46)47)40(57)26-56(31)53-39/h7-15,17,19-22,37H,16,18,23-26H2,1-6H3,(H,52,58)(H,50,51,53).
What are the key properties of tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate?
tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate has a molecular weight of 836.92 g/mol, XLogP of 8.91, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-methyl-4-pyridinyl]-3-[[6-(2,2-difluoroethyl)-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl]amino]-7-fluoroisoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).