5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide

C20H23F2N7O3 — CID 169189617

IUPAC5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide
SMILESCC[C@@H]1Oc2ncc(CN3CCN(c4cnc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O
InChIInChI=1S/C20H23F2N7O3/c1-3-13-18(30)26-15-14(21)11(8-25-20(15)32-13)10-28-4-6-29(7-5-28)12-9-24-17(19(31)23-2)27-16(12)22/h8-9,13H,3-7,10H2,1-2H3,(H,23,31)(H,26,30)/t13-/m0/s1
InChIKeyYITVHHOCLCHITK-ZDUSSCGKSA-N
MW447.45 g/mol
LogP0.94
Rot. Bonds5

About 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide

5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide (PubChem CID 169189617) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide
PubChem CID169189617
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide
SMILESCC[C@@H]1Oc2ncc(CN3CCN(c4cnc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O
InChIInChI=1S/C20H23F2N7O3/c1-3-13-18(30)26-15-14(21)11(8-25-20(15)32-13)10-28-4-6-29(7-5-28)12-9-24-17(19(31)23-2)27-16(12)22/h8-9,13H,3-7,10H2,1-2H3,(H,23,31)(H,26,30)/t13-/m0/s1
InChIKeyYITVHHOCLCHITK-ZDUSSCGKSA-N
XLogP0.94
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide?
The IUPAC name of 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide (CID 169189617) is 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide.
What is the SMILES notation for 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide?
The canonical SMILES for 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide is CC[C@@H]1Oc2ncc(CN3CCN(c4cnc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O.
What is the InChIKey of 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide?
The InChIKey is YITVHHOCLCHITK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-3-13-18(30)26-15-14(21)11(8-25-20(15)32-13)10-28-4-6-29(7-5-28)12-9-24-17(19(31)23-2)27-16(12)22/h8-9,13H,3-7,10H2,1-2H3,(H,23,31)(H,26,30)/t13-/m0/s1.
What are the key properties of 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide?
5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide is sourced from PubChem (CID 169189617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).