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-fluorocyclopentyl]urea

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-fluorocyclopentyl]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-fluorocyclopentyl]urea (PubChem CID 146464206) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 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-fluorocyclopentyl]urea.

Molecular Properties

Compound Name	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-fluorocyclopentyl]urea
PubChem CID	146464206
Molecular Formula	C23H24F2N6O2
Molecular Weight	454.48 g/mol
Exact Mass	454.19
IUPAC Name	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-fluorocyclopentyl]urea
SMILES	Cc1c(-c2cc3cc(NC(=O)N[C@H]4CCC[C@H]4F)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C23H24F2N6O2/c1-11-14(9-29-22-21(11)27-5-6-33-22)13-7-12-8-18(28-10-15(12)20(26)19(13)25)31-23(32)30-17-4-2-3-16(17)24/h7-10,16-17,27H,2-6,26H2,1H3,(H2,28,30,31,32)/t16-,17+/m1/s1
InChIKey	LMFUFINGVHCGJZ-SJORKVTESA-N
XLogP	4.14
TPSA	114.19 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-fluorocyclopentyl]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-fluorocyclopentyl]urea (CID 146464206) 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-fluorocyclopentyl]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-fluorocyclopentyl]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-fluorocyclopentyl]urea is Cc1c(-c2cc3cc(NC(=O)N[C@H]4CCC[C@H]4F)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-fluorocyclopentyl]urea?

The InChIKey is LMFUFINGVHCGJZ-SJORKVTESA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-11-14(9-29-22-21(11)27-5-6-33-22)13-7-12-8-18(28-10-15(12)20(26)19(13)25)31-23(32)30-17-4-2-3-16(17)24/h7-10,16-17,27H,2-6,26H2,1H3,(H2,28,30,31,32)/t16-,17+/m1/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-fluorocyclopentyl]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-fluorocyclopentyl]urea has a molecular weight of 454.48 g/mol, XLogP of 4.14, 3 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-[(1S,2R)-2-fluorocyclopentyl]urea is sourced from PubChem (CID 146464206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).