5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C21H25FN6O3 — CID 169189566

IUPAC5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCCC1Oc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2NC1=O
InChIInChI=1S/C21H25FN6O3/c1-3-17-20(30)26-15-10-13(11-24-21(15)31-17)12-27-6-8-28(9-7-27)16-5-4-14(19(29)23-2)25-18(16)22/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyCGPVPWCKIVYHGZ-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.41
Rot. Bonds5

About 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 169189566) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID169189566
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCCC1Oc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2NC1=O
InChIInChI=1S/C21H25FN6O3/c1-3-17-20(30)26-15-10-13(11-24-21(15)31-17)12-27-6-8-28(9-7-27)16-5-4-14(19(29)23-2)25-18(16)22/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyCGPVPWCKIVYHGZ-UHFFFAOYSA-N
XLogP1.41
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 169189566) is 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CCC1Oc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2NC1=O.
What is the InChIKey of 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is CGPVPWCKIVYHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-3-17-20(30)26-15-10-13(11-24-21(15)31-17)12-27-6-8-28(9-7-27)16-5-4-14(19(29)23-2)25-18(16)22/h4-5,10-11,17H,3,6-9,12H2,1-2H3,(H,23,29)(H,26,30).
What are the key properties of 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169189566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).