tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate

C32H33FN8O4 — CID 135342564

About tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate

tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate (PubChem CID 135342564) has the molecular formula C32H33FN8O4 and a molecular weight of 612.67 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate
• PubChem CID: 135342564
• Molecular Formula: C32H33FN8O4
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate
• SMILES: Cc1cc(-c2ncco2)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4C)ncc2c(NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C32H33FN8O4/c1-17-9-23(30-34-7-8-44-30)35-13-21(17)20-10-19-11-25(36-14-22(19)29(28(20)33)38-31(43)45-32(3,4)5)37-26-12-24-18(2)15-40(6)27(42)16-41(24)39-26/h7-14,18H,15-16H2,1-6H3,(H,38,43)(H,36,37,39)
• InChIKey: RUFBCEVBQXOLIZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 140.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate (CID 135342564) is tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate is Cc1cc(-c2ncco2)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4C)ncc2c(NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate?

The InChIKey is RUFBCEVBQXOLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O4/c1-17-9-23(30-34-7-8-44-30)35-13-21(17)20-10-19-11-25(36-14-22(19)29(28(20)33)38-31(43)45-32(3,4)5)37-26-12-24-18(2)15-40(6)27(42)16-41(24)39-26/h7-14,18H,15-16H2,1-6H3,(H,38,43)(H,36,37,39).

What are the key properties of tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate?

tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate has a molecular weight of 612.67 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4,6-dimethyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).