tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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

C37H42FN7O6 — CID 135342395

IUPACtert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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
SMILESCCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(NC(=O)OC(C)(C)C)c2F)oc(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C37H42FN7O6/c1-8-28-34(50-36(48)44(28)19-22-9-11-25(49-7)12-10-22)26-15-23-16-29(39-18-27(23)33(32(26)38)41-35(47)51-37(4,5)6)40-30-17-24-13-14-43(21(2)3)31(46)20-45(24)42-30/h9-12,15-18,21H,8,13-14,19-20H2,1-7H3,(H,41,47)(H,39,40,42)
InChIKeyNNUGEVFSTBKSCR-UHFFFAOYSA-N
MW699.78 g/mol
LogP6.50
Rot. Bonds9

About tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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

tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 (PubChem CID 135342395) has the molecular formula C37H42FN7O6 and a molecular weight of 699.78 g/mol. Its IUPAC name is tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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.

Molecular Properties

Compound Nametert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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
PubChem CID135342395
Molecular FormulaC37H42FN7O6
Molecular Weight699.78 g/mol
Exact Mass699.32
IUPAC Nametert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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
SMILESCCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(NC(=O)OC(C)(C)C)c2F)oc(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C37H42FN7O6/c1-8-28-34(50-36(48)44(28)19-22-9-11-25(49-7)12-10-22)26-15-23-16-29(39-18-27(23)33(32(26)38)41-35(47)51-37(4,5)6)40-30-17-24-13-14-43(21(2)3)31(46)20-45(24)42-30/h9-12,15-18,21H,8,13-14,19-20H2,1-7H3,(H,41,47)(H,39,40,42)
InChIKeyNNUGEVFSTBKSCR-UHFFFAOYSA-N
XLogP6.50
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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?
The IUPAC name of tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 135342395) is tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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.
What is the SMILES notation for tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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?
The canonical SMILES for tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 is CCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(NC(=O)OC(C)(C)C)c2F)oc(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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?
The InChIKey is NNUGEVFSTBKSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O6/c1-8-28-34(50-36(48)44(28)19-22-9-11-25(49-7)12-10-22)26-15-23-16-29(39-18-27(23)33(32(26)38)41-35(47)51-37(4,5)6)40-30-17-24-13-14-43(21(2)3)31(46)20-45(24)42-30/h9-12,15-18,21H,8,13-14,19-20H2,1-7H3,(H,41,47)(H,39,40,42).
What are the key properties of tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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?
tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 has a molecular weight of 699.78 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-ethyl-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazol-5-yl]-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 is sourced from PubChem (CID 135342395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).