N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C21H28N4O3 — CID 127706362

IUPACN-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C21H28N4O3/c26-19-10-9-18-15-24(13-14-25(18)19)21(28)22-17-7-5-16(6-8-17)20(27)23-11-3-1-2-4-12-23/h5-8,18H,1-4,9-15H2,(H,22,28)
InChIKeyJXZBOCDCKVXUFN-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.54
Rot. Bonds2

About N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 127706362) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID127706362
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C21H28N4O3/c26-19-10-9-18-15-24(13-14-25(18)19)21(28)22-17-7-5-16(6-8-17)20(27)23-11-3-1-2-4-12-23/h5-8,18H,1-4,9-15H2,(H,22,28)
InChIKeyJXZBOCDCKVXUFN-UHFFFAOYSA-N
XLogP2.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
N-cyclopentyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 115870401
2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 82856685
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-[4-(dimethylsulfamoyl)-3-methoxyphenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127707313
N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338616
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N-[4-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 134061665

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 127706362) is N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCN2C(=O)CCC2C1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is JXZBOCDCKVXUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-19-10-9-18-15-24(13-14-25(18)19)21(28)22-17-7-5-16(6-8-17)20(27)23-11-3-1-2-4-12-23/h5-8,18H,1-4,9-15H2,(H,22,28).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 127706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).