5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen

C22H29F2N5O3 — CID 169189585

IUPAC5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen
SMILESCC[C@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O.[H][H].[H][H]
InChIInChI=1S/C22H25F2N5O3.2H2/c1-3-16-22(31)27-19-17(32-16)7-4-13(18(19)23)12-28-8-10-29(11-9-28)15-6-5-14(21(30)25-2)26-20(15)24;;/h4-7,16H,3,8-12H2,1-2H3,(H,25,30)(H,27,31);2*1H/t16-;;/m1../s1
InChIKeyIQVCMGGTSTYXJU-GGMCWBHBSA-N
MW449.50 g/mol
LogP2.64
Rot. Bonds5

About 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen

5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen (PubChem CID 169189585) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen
PubChem CID169189585
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen
SMILESCC[C@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O.[H][H].[H][H]
InChIInChI=1S/C22H25F2N5O3.2H2/c1-3-16-22(31)27-19-17(32-16)7-4-13(18(19)23)12-28-8-10-29(11-9-28)15-6-5-14(21(30)25-2)26-20(15)24;;/h4-7,16H,3,8-12H2,1-2H3,(H,25,30)(H,27,31);2*1H/t16-;;/m1../s1
InChIKeyIQVCMGGTSTYXJU-GGMCWBHBSA-N
XLogP2.64
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

5-[4-[[(3R)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;molecular hydrogen
CID 169189612
5-[4-[[(2R)-2-ethyl-5-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 169189763
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266052
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
5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
CID 178132130
methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate
CID 178132092
5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide
CID 178131849
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981497
6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560205
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
6-fluoro-5-[4-[(7-fluoro-2,11-dimethyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171544967
6-fluoro-5-[4-[(9-fluoro-5-methyl-6-oxo-1,2,7-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-10-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176874617

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen (CID 169189585) is 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen is CC[C@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2NC1=O.[H][H].[H][H].
What is the InChIKey of 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen?
The InChIKey is IQVCMGGTSTYXJU-GGMCWBHBSA-N. The full InChI is InChI=1S/C22H25F2N5O3.2H2/c1-3-16-22(31)27-19-17(32-16)7-4-13(18(19)23)12-28-8-10-29(11-9-28)15-6-5-14(21(30)25-2)26-20(15)24;;/h4-7,16H,3,8-12H2,1-2H3,(H,25,30)(H,27,31);2*1H/t16-;;/m1../s1.
What are the key properties of 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen?
5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen has a molecular weight of 449.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 169189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).