cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid

C22H21FN4O3 — CID 166791879

IUPACcyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
SMILESCc1c(-c2cc3cc(N(CC4CC4)C(=O)O)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C22H21FN4O3/c1-12-17(10-26-21-20(12)24-4-5-30-21)16-6-14-8-19(25-9-15(14)7-18(16)23)27(22(28)29)11-13-2-3-13/h6-10,13,24H,2-5,11H2,1H3,(H,28,29)
InChIKeyJCWWNUXVWNWJBU-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.44
Rot. Bonds4

About cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid

cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid (PubChem CID 166791879) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
PubChem CID166791879
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namecyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid
SMILESCc1c(-c2cc3cc(N(CC4CC4)C(=O)O)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C22H21FN4O3/c1-12-17(10-26-21-20(12)24-4-5-30-21)16-6-14-8-19(25-9-15(14)7-18(16)23)27(22(28)29)11-13-2-3-13/h6-10,13,24H,2-5,11H2,1H3,(H,28,29)
InChIKeyJCWWNUXVWNWJBU-UHFFFAOYSA-N
XLogP4.44
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The IUPAC name of cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid (CID 166791879) is cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(CC4CC4)C(=O)O)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
The InChIKey is JCWWNUXVWNWJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-12-17(10-26-21-20(12)24-4-5-30-21)16-6-14-8-19(25-9-15(14)7-18(16)23)27(22(28)29)11-13-2-3-13/h6-10,13,24H,2-5,11H2,1H3,(H,28,29).
What are the key properties of cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid?
cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid has a molecular weight of 408.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamic acid is sourced from PubChem (CID 166791879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).