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-(oxan-3-yl)urea

C23H25FN6O3 — CID 146463633

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-(oxan-3-yl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CCCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-12-16(9-28-22-21(12)26-4-6-33-22)15-7-13-8-18(27-10-17(13)20(25)19(15)24)30-23(31)29-14-3-2-5-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,27,29,30,31)
InChIKeyTUYXYUGCQDRWJB-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.43
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-(oxan-3-yl)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-(oxan-3-yl)urea (PubChem CID 146463633) 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-(oxan-3-yl)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-(oxan-3-yl)urea
PubChem CID146463633
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-(oxan-3-yl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NC4CCCOC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H25FN6O3/c1-12-16(9-28-22-21(12)26-4-6-33-22)15-7-13-8-18(27-10-17(13)20(25)19(15)24)30-23(31)29-14-3-2-5-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,27,29,30,31)
InChIKeyTUYXYUGCQDRWJB-UHFFFAOYSA-N
XLogP3.43
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(oxan-3-yl)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-(oxan-3-yl)urea (CID 146463633) 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-(oxan-3-yl)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-(oxan-3-yl)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-(oxan-3-yl)urea is Cc1c(-c2cc3cc(NC(=O)NC4CCCOC4)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-(oxan-3-yl)urea?
The InChIKey is TUYXYUGCQDRWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-12-16(9-28-22-21(12)26-4-6-33-22)15-7-13-8-18(27-10-17(13)20(25)19(15)24)30-23(31)29-14-3-2-5-32-11-14/h7-10,14,26H,2-6,11,25H2,1H3,(H2,27,29,30,31).
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-(oxan-3-yl)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-(oxan-3-yl)urea has a molecular weight of 452.49 g/mol, XLogP of 3.43, 3 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-(oxan-3-yl)urea is sourced from PubChem (CID 146463633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).