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

C35H39ClFN7O5 — CID 135343394

About 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

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 (PubChem CID 135343394) has the molecular formula C35H39ClFN7O5 and a molecular weight of 692.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135343394
• Molecular Formula: C35H39ClFN7O5
• Molecular Weight: 692.19 g/mol
• Exact Mass: 691.27
• IUPAC Name: 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
• SMILES: Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CC4)CC5)ncc3c(Cl)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H39ClFN7O5/c1-19-24(15-38-17-26(19)44(32(46)48-34(2,3)4)33(47)49-35(5,6)7)23-12-20-13-27(39-16-25(20)30(36)31(23)37)40-28-14-22-10-11-42(21-8-9-21)29(45)18-43(22)41-28/h12-17,21H,8-11,18H2,1-7H3,(H,39,40,41)
• InChIKey: XLFPKQCGPWTLBX-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CC4)CC5)ncc3c(Cl)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is XLFPKQCGPWTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O5/c1-19-24(15-38-17-26(19)44(32(46)48-34(2,3)4)33(47)49-35(5,6)7)23-12-20-13-27(39-16-25(20)30(36)31(23)37)40-28-14-22-10-11-42(21-8-9-21)29(45)18-43(22)41-28/h12-17,21H,8-11,18H2,1-7H3,(H,39,40,41).

What are the key properties of 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?

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 has a molecular weight of 692.19 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).