5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide

C23H29FN6O3 — CID 178132130

IUPAC5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
SMILESCCC1Oc2ccc(CN3CCN(c4ccc(C(=O)NN(C)C)nc4)CC3)c(F)c2NC1=O
InChIInChI=1S/C23H29FN6O3/c1-4-18-23(32)26-21-19(33-18)8-5-15(20(21)24)14-29-9-11-30(12-10-29)16-6-7-17(25-13-16)22(31)27-28(2)3/h5-8,13,18H,4,9-12,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyRXQTVEIHNBVBCP-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.86
Rot. Bonds6

About 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide

5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide (PubChem CID 178132130) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
PubChem CID178132130
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
SMILESCCC1Oc2ccc(CN3CCN(c4ccc(C(=O)NN(C)C)nc4)CC3)c(F)c2NC1=O
InChIInChI=1S/C23H29FN6O3/c1-4-18-23(32)26-21-19(33-18)8-5-15(20(21)24)14-29-9-11-30(12-10-29)16-6-7-17(25-13-16)22(31)27-28(2)3/h5-8,13,18H,4,9-12,14H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyRXQTVEIHNBVBCP-UHFFFAOYSA-N
XLogP1.86
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide with MolForge

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Related Compounds

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
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189638
5-[4-[(2-ethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169189739
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-[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-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
CID 178131848
N-methyl-5-[4-[[(2S)-3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189750
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640
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
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
N-(3,3-difluorocyclobutyl)-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110832
5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 178131889

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide?
The IUPAC name of 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) is 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide.
What is the SMILES notation for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide?
The canonical SMILES for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide is CCC1Oc2ccc(CN3CCN(c4ccc(C(=O)NN(C)C)nc4)CC3)c(F)c2NC1=O.
What is the InChIKey of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide?
The InChIKey is RXQTVEIHNBVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-4-18-23(32)26-21-19(33-18)8-5-15(20(21)24)14-29-9-11-30(12-10-29)16-6-7-17(25-13-16)22(31)27-28(2)3/h5-8,13,18H,4,9-12,14H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide?
5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide has a molecular weight of 456.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide is sourced from PubChem (CID 178132130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).