4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid

C18H21F3N4O4 — CID 66775058

IUPAC4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)N(CCN1CCC(N)CC1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c17-10-12-1-2-15-14(9-12)20(16(21)11-22-15)8-7-19-5-3-13(18)4-6-19;3-2(4,5)1(6)7/h1-2,9,13H,3-8,11,18H2;(H,6,7)
InChIKeyQYGKCPFJKNITDV-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.34
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid

4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66775058) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66775058
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)N(CCN1CCC(N)CC1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2.C2HF3O2/c17-10-12-1-2-15-14(9-12)20(16(21)11-22-15)8-7-19-5-3-13(18)4-6-19;3-2(4,5)1(6)7/h1-2,9,13H,3-8,11,18H2;(H,6,7)
InChIKeyQYGKCPFJKNITDV-UHFFFAOYSA-N
XLogP1.34
TPSA119.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775007
6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421
4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one
CID 69325119
tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
CID 86642614
4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 24803652
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 31601831
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
1-(3,3-diphenylpropyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254650
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
2-(4-aminopiperidin-1-yl)-N-(5-cyano-2-methylphenyl)acetamide
CID 79327658

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 66775058) is 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2c(c1)N(CCN1CCC(N)CC1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QYGKCPFJKNITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C2HF3O2/c17-10-12-1-2-15-14(9-12)20(16(21)11-22-15)8-7-19-5-3-13(18)4-6-19;3-2(4,5)1(6)7/h1-2,9,13H,3-8,11,18H2;(H,6,7).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid?
4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66775058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).