N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole

N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole (PubChem CID 142448066) has the molecular formula C28H34FN7O2 and a molecular weight of 519.63 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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole.

Molecular Properties

Compound Name	N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole
PubChem CID	142448066
Molecular Formula	C28H34FN7O2
Molecular Weight	519.63 g/mol
Exact Mass	519.28
IUPAC Name	N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole
SMILES	CC.C[C@@H]1CC1c1cnn(C)c1.Cc1c(-c2cc3cc(NC=O)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C18H16FN5O2.C8H12N2.C2H6/c1-9-12(6-23-18-17(9)21-2-3-26-18)11-4-10-5-14(24-8-25)22-7-13(10)16(20)15(11)19;1-6-3-8(6)7-4-9-10(2)5-7;1-2/h4-8,21H,2-3,20H2,1H3,(H,22,24,25);4-6,8H,3H2,1-2H3;1-2H3/t;6-,8?;/m.1./s1
InChIKey	SMKZCWGUJCIDJM-YEMJJERGSA-N
XLogP	5.27
TPSA	119.98 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole?

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole (CID 142448066) 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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole.

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole?

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole is CC.C[C@@H]1CC1c1cnn(C)c1.Cc1c(-c2cc3cc(NC=O)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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole?

The InChIKey is SMKZCWGUJCIDJM-YEMJJERGSA-N. The full InChI is InChI=1S/C18H16FN5O2.C8H12N2.C2H6/c1-9-12(6-23-18-17(9)21-2-3-26-18)11-4-10-5-14(24-8-25)22-7-13(10)16(20)15(11)19;1-6-3-8(6)7-4-9-10(2)5-7;1-2/h4-8,21H,2-3,20H2,1H3,(H,22,24,25);4-6,8H,3H2,1-2H3;1-2H3/t;6-,8?;/m.1./s1.

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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole?

N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole has a molecular weight of 519.63 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole is sourced from PubChem (CID 142448066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).