N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide

C18H19F2N5O2 — CID 177350016

IUPACN-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1nc2c(F)c(F)ccc2[nH]c1=O)C1CCC(C#N)CN1
InChIInChI=1S/C18H19F2N5O2/c1-9(12-4-2-10(7-21)8-22-12)23-15(26)6-14-18(27)25-13-5-3-11(19)16(20)17(13)24-14/h3,5,9-10,12,22H,2,4,6,8H2,1H3,(H,23,26)(H,25,27)/t9-,10?,12?/m1/s1
InChIKeyHBZJBTPIXMWWOH-GRZMOONWSA-N
MW375.38 g/mol
LogP1.14
Rot. Bonds4

About N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide

N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide (PubChem CID 177350016) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide
PubChem CID177350016
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC NameN-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1nc2c(F)c(F)ccc2[nH]c1=O)C1CCC(C#N)CN1
InChIInChI=1S/C18H19F2N5O2/c1-9(12-4-2-10(7-21)8-22-12)23-15(26)6-14-18(27)25-13-5-3-11(19)16(20)17(13)24-14/h3,5,9-10,12,22H,2,4,6,8H2,1H3,(H,23,26)(H,25,27)/t9-,10?,12?/m1/s1
InChIKeyHBZJBTPIXMWWOH-GRZMOONWSA-N
XLogP1.14
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)acetamide
CID 176610112
2-[(1S)-cyclohex-3-en-1-yl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]acetamide
CID 166280150
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-fluoroacetamide
CID 167927042
3-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]-1,1-dimethylurea
CID 110478751
N-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 110477254
N-[(1R)-1-(5-cyano-3-fluoropiperidin-2-yl)ethyl]-1-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)cyclopropane-1-carboxamide
CID 171497208
N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 112556921
5-(4,5-difluoro-1H-benzimidazol-2-yl)pentan-2-amine
CID 112556455
2-(4-ethoxyphenyl)-4,5-difluoro-1H-benzimidazole
CID 115911966
5-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-4-fluoro-1H-pyrazole-3-carboxamide
CID 166280144
2-(4-fluorophenyl)-N-(1-pyrrolidin-3-ylethyl)acetamide
CID 103977159

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide (CID 177350016) is N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide is C[C@@H](NC(=O)Cc1nc2c(F)c(F)ccc2[nH]c1=O)C1CCC(C#N)CN1.
What is the InChIKey of N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide?
The InChIKey is HBZJBTPIXMWWOH-GRZMOONWSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c1-9(12-4-2-10(7-21)8-22-12)23-15(26)6-14-18(27)25-13-5-3-11(19)16(20)17(13)24-14/h3,5,9-10,12,22H,2,4,6,8H2,1H3,(H,23,26)(H,25,27)/t9-,10?,12?/m1/s1.
What are the key properties of N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide?
N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide has a molecular weight of 375.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide is sourced from PubChem (CID 177350016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).