tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C22H22BrClN4O3 — CID 146463492

IUPACtert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2Br)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C22H22BrClN4O3/c1-11-14(13-7-12-8-16(25)26-10-15(12)18(24)17(13)23)9-27-20-19(11)28(5-6-30-20)21(29)31-22(2,3)4/h7-10H,5-6H2,1-4H3,(H2,25,26)
InChIKeyNQLUCONTWCVLJL-UHFFFAOYSA-N
MW505.80 g/mol
LogP5.74
Rot. Bonds1

About tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463492) has the molecular formula C22H22BrClN4O3 and a molecular weight of 505.80 g/mol. Its IUPAC name is tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID146463492
Molecular FormulaC22H22BrClN4O3
Molecular Weight505.80 g/mol
Exact Mass504.06
IUPAC Nametert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2Br)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C22H22BrClN4O3/c1-11-14(13-7-12-8-16(25)26-10-15(12)18(24)17(13)23)9-27-20-19(11)28(5-6-30-20)21(29)31-22(2,3)4/h7-10H,5-6H2,1-4H3,(H2,25,26)
InChIKeyNQLUCONTWCVLJL-UHFFFAOYSA-N
XLogP5.74
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463274
tert-butyl 7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463402
tert-butyl 7-[8-chloro-3-[(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 166082115
tert-butyl 7-[8-chloro-7-fluoro-3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463255
7-[8-chloro-7-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463856
tert-butyl 7-[8-amino-7-fluoro-3-[[(3S,4S)-4-methoxyoxolan-3-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146488664
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
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463468
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463498
tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146464006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463492) is tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(N)ncc3c(Cl)c2Br)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is NQLUCONTWCVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O3/c1-11-14(13-7-12-8-16(25)26-10-15(12)18(24)17(13)23)9-27-20-19(11)28(5-6-30-20)21(29)31-22(2,3)4/h7-10H,5-6H2,1-4H3,(H2,25,26).
What are the key properties of tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 505.80 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).