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-[(3R)-3-methoxycyclopentyl]urea

C24H27FN6O3 — CID 165088540

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-[(3R)-3-methoxycyclopentyl]urea
SMILESCO[C@@H]1CCC(NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
InChIInChI=1S/C24H27FN6O3/c1-12-17(10-29-23-22(12)27-5-6-34-23)16-7-13-8-19(28-11-18(13)21(26)20(16)25)31-24(32)30-14-3-4-15(9-14)33-2/h7-8,10-11,14-15,27H,3-6,9,26H2,1-2H3,(H2,28,30,31,32)/t14?,15-/m1/s1
InChIKeyIUZNTUFOLIBDAL-YSSOQSIOSA-N
MW466.52 g/mol
LogP3.82
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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]urea (PubChem CID 165088540) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]urea
PubChem CID165088540
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
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-[(3R)-3-methoxycyclopentyl]urea
SMILESCO[C@@H]1CCC(NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1
InChIInChI=1S/C24H27FN6O3/c1-12-17(10-29-23-22(12)27-5-6-34-23)16-7-13-8-19(28-11-18(13)21(26)20(16)25)31-24(32)30-14-3-4-15(9-14)33-2/h7-8,10-11,14-15,27H,3-6,9,26H2,1-2H3,(H2,28,30,31,32)/t14?,15-/m1/s1
InChIKeyIUZNTUFOLIBDAL-YSSOQSIOSA-N
XLogP3.82
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-[(3R)-3-methoxycyclopentyl]urea with MolForge

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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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]urea (CID 165088540) 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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]urea is CO[C@@H]1CCC(NC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)C1.
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-[(3R)-3-methoxycyclopentyl]urea?
The InChIKey is IUZNTUFOLIBDAL-YSSOQSIOSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-12-17(10-29-23-22(12)27-5-6-34-23)16-7-13-8-19(28-11-18(13)21(26)20(16)25)31-24(32)30-14-3-4-15(9-14)33-2/h7-8,10-11,14-15,27H,3-6,9,26H2,1-2H3,(H2,28,30,31,32)/t14?,15-/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-[(3R)-3-methoxycyclopentyl]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-[(3R)-3-methoxycyclopentyl]urea has a molecular weight of 466.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(3R)-3-methoxycyclopentyl]urea is sourced from PubChem (CID 165088540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).