2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C28H29FN4O3 — CID 162471574

IUPAC2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4C5CC6CC(C5)CC4C6)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C28H29FN4O3/c1-14-22(13-32-27-25(14)30-2-3-35-27)21-9-17-11-24(31-12-20(17)10-23(21)29)33-28(34)36-26-18-5-15-4-16(7-18)8-19(26)6-15/h9-13,15-16,18-19,26,30H,2-8H2,1H3,(H,31,33,34)
InChIKeyUBMLYQBWJSMSLK-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.92
Rot. Bonds3

About 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 162471574) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID162471574
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4C5CC6CC(C5)CC4C6)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C28H29FN4O3/c1-14-22(13-32-27-25(14)30-2-3-35-27)21-9-17-11-24(31-12-20(17)10-23(21)29)33-28(34)36-26-18-5-15-4-16(7-18)8-19(26)6-15/h9-13,15-16,18-19,26,30H,2-8H2,1H3,(H,31,33,34)
InChIKeyUBMLYQBWJSMSLK-UHFFFAOYSA-N
XLogP5.92
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 162471574) is 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4C5CC6CC(C5)CC4C6)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The InChIKey is UBMLYQBWJSMSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-14-22(13-32-27-25(14)30-2-3-35-27)21-9-17-11-24(31-12-20(17)10-23(21)29)33-28(34)36-26-18-5-15-4-16(7-18)8-19(26)6-15/h9-13,15-16,18-19,26,30H,2-8H2,1H3,(H,31,33,34).
What are the key properties of 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 488.56 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 162471574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).