N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide

C24H29FN4O4 — CID 46862563

IUPACN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide
SMILESCC[C@H](NC(=O)c1nc2c([nH]c1=O)CCCC2)C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O4/c1-2-18(27-22(30)21-23(31)28-20-6-4-3-5-19(20)26-21)24(32)29-13-11-17(12-14-29)33-16-9-7-15(25)8-10-16/h7-10,17-18H,2-6,11-14H2,1H3,(H,27,30)(H,28,31)/t18-/m0/s1
InChIKeyKSQGINWTGIHEAC-SFHVURJKSA-N
MW456.52 g/mol
LogP2.37
Rot. Bonds6

About N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide

N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide (PubChem CID 46862563) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide
PubChem CID46862563
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide
SMILESCC[C@H](NC(=O)c1nc2c([nH]c1=O)CCCC2)C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O4/c1-2-18(27-22(30)21-23(31)28-20-6-4-3-5-19(20)26-21)24(32)29-13-11-17(12-14-29)33-16-9-7-15(25)8-10-16/h7-10,17-18H,2-6,11-14H2,1H3,(H,27,30)(H,28,31)/t18-/m0/s1
InChIKeyKSQGINWTGIHEAC-SFHVURJKSA-N
XLogP2.37
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide (CID 46862563) is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide is CC[C@H](NC(=O)c1nc2c([nH]c1=O)CCCC2)C(=O)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide?
The InChIKey is KSQGINWTGIHEAC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-2-18(27-22(30)21-23(31)28-20-6-4-3-5-19(20)26-21)24(32)29-13-11-17(12-14-29)33-16-9-7-15(25)8-10-16/h7-10,17-18H,2-6,11-14H2,1H3,(H,27,30)(H,28,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide?
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide is sourced from PubChem (CID 46862563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).