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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

C24H25FN8O2 — CID 135342886

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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H](C)c4cnn(C)c4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN8O2/c1-12-17(9-29-23-22(12)27-4-5-35-23)16-6-14-7-19(28-10-18(14)21(26)20(16)25)32-24(34)31-13(2)15-8-30-33(3)11-15/h6-11,13,27H,4-5,26H2,1-3H3,(H2,28,31,32,34)/t13-/m1/s1
InChIKeyICWKLWHBCCIDQK-CYBMUJFWSA-N
MW476.52 g/mol
LogP3.75
Rot. Bonds4

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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 135342886) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.

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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID135342886
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H](C)c4cnn(C)c4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN8O2/c1-12-17(9-29-23-22(12)27-4-5-35-23)16-6-14-7-19(28-10-18(14)21(26)20(16)25)32-24(34)31-13(2)15-8-30-33(3)11-15/h6-11,13,27H,4-5,26H2,1-3H3,(H2,28,31,32,34)/t13-/m1/s1
InChIKeyICWKLWHBCCIDQK-CYBMUJFWSA-N
XLogP3.75
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 135342886) 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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@H](C)c4cnn(C)c4)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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is ICWKLWHBCCIDQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-12-17(9-29-23-22(12)27-4-5-35-23)16-6-14-7-19(28-10-18(14)21(26)20(16)25)32-24(34)31-13(2)15-8-30-33(3)11-15/h6-11,13,27H,4-5,26H2,1-3H3,(H2,28,31,32,34)/t13-/m1/s1.
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 476.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 135342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).