1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea

C24H24FN7O2 — CID 146464693

IUPAC1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C24H24FN7O2/c1-13-19(11-28-23-22(13)26-4-5-34-23)18-6-15-8-21(27-9-16(15)7-20(18)25)31-24(33)30-14(2)17-10-29-32(3)12-17/h6-12,14,26H,4-5H2,1-3H3,(H2,27,30,31,33)
InChIKeyIPYBCZFHAFBLQQ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.16
Rot. Bonds4

About 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea

1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 146464693) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID146464693
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C24H24FN7O2/c1-13-19(11-28-23-22(13)26-4-5-34-23)18-6-15-8-21(27-9-16(15)7-20(18)25)31-24(33)30-14(2)17-10-29-32(3)12-17/h6-12,14,26H,4-5H2,1-3H3,(H2,27,30,31,33)
InChIKeyIPYBCZFHAFBLQQ-UHFFFAOYSA-N
XLogP4.16
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (CID 146464693) is 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea is Cc1c(-c2cc3cc(NC(=O)NC(C)c4cnn(C)c4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is IPYBCZFHAFBLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-13-19(11-28-23-22(13)26-4-5-34-23)18-6-15-8-21(27-9-16(15)7-20(18)25)31-24(33)30-14(2)17-10-29-32(3)12-17/h6-12,14,26H,4-5H2,1-3H3,(H2,27,30,31,33).
What are the key properties of 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 461.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 146464693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).