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-[(1S,2R)-2-hydroxycyclopentyl]urea

C23H25FN6O3 — CID 146463300

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-[(1S,2R)-2-hydroxycyclopentyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H]4CCC[C@H]4O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-11-14(9-28-22-21(11)26-5-6-33-22)13-7-12-8-18(27-10-15(12)20(25)19(13)24)30-23(32)29-16-3-2-4-17(16)31/h7-10,16-17,26,31H,2-6,25H2,1H3,(H2,27,29,30,32)/t16-,17+/m0/s1
InChIKeySFUKGRVQEJCVMV-DLBZAZTESA-N
MW452.49 g/mol
LogP3.17
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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]urea (PubChem CID 146463300) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]urea
PubChem CID146463300
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
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-[(1S,2R)-2-hydroxycyclopentyl]urea
SMILESCc1c(-c2cc3cc(NC(=O)N[C@H]4CCC[C@H]4O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-11-14(9-28-22-21(11)26-5-6-33-22)13-7-12-8-18(27-10-15(12)20(25)19(13)24)30-23(32)29-16-3-2-4-17(16)31/h7-10,16-17,26,31H,2-6,25H2,1H3,(H2,27,29,30,32)/t16-,17+/m0/s1
InChIKeySFUKGRVQEJCVMV-DLBZAZTESA-N
XLogP3.17
TPSA134.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.17
H-Bond Donors ≤ 55
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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]urea (CID 146463300) 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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@H]4CCC[C@H]4O)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-[(1S,2R)-2-hydroxycyclopentyl]urea?
The InChIKey is SFUKGRVQEJCVMV-DLBZAZTESA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-11-14(9-28-22-21(11)26-5-6-33-22)13-7-12-8-18(27-10-15(12)20(25)19(13)24)30-23(32)29-16-3-2-4-17(16)31/h7-10,16-17,26,31H,2-6,25H2,1H3,(H2,27,29,30,32)/t16-,17+/m0/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-[(1S,2R)-2-hydroxycyclopentyl]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-[(1S,2R)-2-hydroxycyclopentyl]urea has a molecular weight of 452.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 5 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-[(1S,2R)-2-hydroxycyclopentyl]urea is sourced from PubChem (CID 146463300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).