tert-butyl N-[6-cyclopropyl-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

C27H33FN6O3 — CID 135343494

About tert-butyl N-[6-cyclopropyl-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-cyclopropyl-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 135343494) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl N-[6-cyclopropyl-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 Name: tert-butyl N-[6-cyclopropyl-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: 135343494
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: tert-butyl N-[6-cyclopropyl-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
• SMILES: CC(C)N1CCc2cc(Nc3cc4cc(C5CC5)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O
• InChI: InChI=1S/C27H33FN6O3/c1-15(2)33-9-8-18-12-22(32-34(18)14-23(33)35)30-21-11-17-10-19(16-6-7-16)24(28)25(20(17)13-29-21)31-26(36)37-27(3,4)5/h10-13,15-16H,6-9,14H2,1-5H3,(H,31,36)(H,29,30,32)
• InChIKey: UYMKTZPIFZUSJB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-cyclopropyl-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-cyclopropyl-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 135343494) is tert-butyl N-[6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 CC(C)N1CCc2cc(Nc3cc4cc(C5CC5)c(F)c(NC(=O)OC(C)(C)C)c4cn3)nn2CC1=O.

What is the InChIKey of tert-butyl N-[6-cyclopropyl-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 UYMKTZPIFZUSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-15(2)33-9-8-18-12-22(32-34(18)14-23(33)35)30-21-11-17-10-19(16-6-7-16)24(28)25(20(17)13-29-21)31-26(36)37-27(3,4)5/h10-13,15-16H,6-9,14H2,1-5H3,(H,31,36)(H,29,30,32).

What are the key properties of tert-butyl N-[6-cyclopropyl-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-cyclopropyl-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 508.60 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-cyclopropyl-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 135343494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).