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-(cyclopropylmethyl)urea

C22H23FN6O2 — CID 135343111

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-(cyclopropylmethyl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NCC4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O2/c1-11-15(9-27-21-20(11)25-4-5-31-21)14-6-13-7-17(26-10-16(13)19(24)18(14)23)29-22(30)28-8-12-2-3-12/h6-7,9-10,12,25H,2-5,8,24H2,1H3,(H2,26,28,29,30)
InChIKeyJBKNNOURSCQBEV-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.66
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-(cyclopropylmethyl)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-(cyclopropylmethyl)urea (PubChem CID 135343111) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 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-(cyclopropylmethyl)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-(cyclopropylmethyl)urea
PubChem CID135343111
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
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-(cyclopropylmethyl)urea
SMILESCc1c(-c2cc3cc(NC(=O)NCC4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C22H23FN6O2/c1-11-15(9-27-21-20(11)25-4-5-31-21)14-6-13-7-17(26-10-16(13)19(24)18(14)23)29-22(30)28-8-12-2-3-12/h6-7,9-10,12,25H,2-5,8,24H2,1H3,(H2,26,28,29,30)
InChIKeyJBKNNOURSCQBEV-UHFFFAOYSA-N
XLogP3.66
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)urea (CID 135343111) 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-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)urea is Cc1c(-c2cc3cc(NC(=O)NCC4CC4)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-(cyclopropylmethyl)urea?
The InChIKey is JBKNNOURSCQBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-11-15(9-27-21-20(11)25-4-5-31-21)14-6-13-7-17(26-10-16(13)19(24)18(14)23)29-22(30)28-8-12-2-3-12/h6-7,9-10,12,25H,2-5,8,24H2,1H3,(H2,26,28,29,30).
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-(cyclopropylmethyl)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-(cyclopropylmethyl)urea has a molecular weight of 422.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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-(cyclopropylmethyl)urea is sourced from PubChem (CID 135343111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).