1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea

C21H23FN6O2 — CID 146463320

IUPAC1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H23FN6O2/c1-10(2)27-21(29)28-16-7-12-6-13(17(22)18(23)15(12)9-25-16)14-8-26-20-19(11(14)3)24-4-5-30-20/h6-10,24H,4-5,23H2,1-3H3,(H2,25,27,28,29)
InChIKeyCYBPZRWVYZLHKT-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.66
Rot. Bonds3

About 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea (PubChem CID 146463320) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea
PubChem CID146463320
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H23FN6O2/c1-10(2)27-21(29)28-16-7-12-6-13(17(22)18(23)15(12)9-25-16)14-8-26-20-19(11(14)3)24-4-5-30-20/h6-10,24H,4-5,23H2,1-3H3,(H2,25,27,28,29)
InChIKeyCYBPZRWVYZLHKT-UHFFFAOYSA-N
XLogP3.66
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea (CID 146463320) is 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea is Cc1c(-c2cc3cc(NC(=O)NC(C)C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea?
The InChIKey is CYBPZRWVYZLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-10(2)27-21(29)28-16-7-12-6-13(17(22)18(23)15(12)9-25-16)14-8-26-20-19(11(14)3)24-4-5-30-20/h6-10,24H,4-5,23H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea?
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea has a molecular weight of 410.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 146463320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).