N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide

C21H20FN5O2 — CID 142447997

IUPACN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H20FN5O2/c1-10-14(8-26-21-19(10)24-4-5-29-21)13-6-12-7-16(27-20(28)11-2-3-11)25-9-15(12)18(23)17(13)22/h6-9,11,24H,2-5,23H2,1H3,(H,25,27,28)
InChIKeyNOHOEIOJJNTGGU-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.48
Rot. Bonds3

About N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide

N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 142447997) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID142447997
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H20FN5O2/c1-10-14(8-26-21-19(10)24-4-5-29-21)13-6-12-7-16(27-20(28)11-2-3-11)25-9-15(12)18(23)17(13)22/h6-9,11,24H,2-5,23H2,1H3,(H,25,27,28)
InChIKeyNOHOEIOJJNTGGU-UHFFFAOYSA-N
XLogP3.48
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide (CID 142447997) is N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide is Cc1c(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is NOHOEIOJJNTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-10-14(8-26-21-19(10)24-4-5-29-21)13-6-12-7-16(27-20(28)11-2-3-11)25-9-15(12)18(23)17(13)22/h6-9,11,24H,2-5,23H2,1H3,(H,25,27,28).
What are the key properties of N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide?
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142447997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).