tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C34H33ClFN5O4 — CID 166082098

About tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 166082098) has the molecular formula C34H33ClFN5O4 and a molecular weight of 630.12 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 166082098
• Molecular Formula: C34H33ClFN5O4
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.22
• IUPAC Name: tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(Nc4ccc5c(c4)C4CCC(=O)N4CC5)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C34H33ClFN5O4/c1-18-24(16-38-32-31(18)41(11-12-44-32)33(43)45-34(2,3)4)23-13-20-14-27(37-17-25(20)29(35)30(23)36)39-21-6-5-19-9-10-40-26(22(19)15-21)7-8-28(40)42/h5-6,13-17,26H,7-12H2,1-4H3,(H,37,39)
• InChIKey: FJWVWWLXPAZONL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 166082098) is tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(Nc4ccc5c(c4)C4CCC(=O)N4CC5)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is FJWVWWLXPAZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O4/c1-18-24(16-38-32-31(18)41(11-12-44-32)33(43)45-34(2,3)4)23-13-20-14-27(37-17-25(20)29(35)30(23)36)39-21-6-5-19-9-10-40-26(22(19)15-21)7-8-28(40)42/h5-6,13-17,26H,7-12H2,1-4H3,(H,37,39).

What are the key properties of tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 630.12 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-chloro-7-fluoro-3-[(3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)amino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 166082098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).