[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid

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

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid (PubChem CID 146464962) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name	[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid
PubChem CID	146464962
Molecular Formula	C23H25FN6O3
Molecular Weight	452.49 g/mol
Exact Mass	452.20
IUPAC Name	[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid
SMILES	Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCCNC4)ncc3c(N)c2F)cnc2c1NCCO2
InChI	InChI=1S/C23H25FN6O3/c1-12-16(10-29-22-21(12)27-5-6-33-22)15-7-13-8-18(28-11-17(13)20(25)19(15)24)30(23(31)32)14-3-2-4-26-9-14/h7-8,10-11,14,26-27H,2-6,9,25H2,1H3,(H,31,32)/t14-/m0/s1
InChIKey	LIBZFECLIPYHRO-AWEZNQCLSA-N
XLogP	3.37
TPSA	125.63 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid?

The IUPAC name of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid (CID 146464962) is [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid.

What is the SMILES notation for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid?

The canonical SMILES for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid is Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCCNC4)ncc3c(N)c2F)cnc2c1NCCO2.

What is the InChIKey of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid?

The InChIKey is LIBZFECLIPYHRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-12-16(10-29-22-21(12)27-5-6-33-22)15-7-13-8-18(28-11-17(13)20(25)19(15)24)30(23(31)32)14-3-2-4-26-9-14/h7-8,10-11,14,26-27H,2-6,9,25H2,1H3,(H,31,32)/t14-/m0/s1.

What are the key properties of [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid?

[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid has a molecular weight of 452.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-[(3S)-piperidin-3-yl]carbamic acid is sourced from PubChem (CID 146464962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).