5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide

C18H20N4O3 — CID 167758247

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
SMILESO=C(NC1CCNC1)c1cnc(-c2cccc3c2OCCCO3)cn1
InChIInChI=1S/C18H20N4O3/c23-18(22-12-5-6-19-9-12)15-11-20-14(10-21-15)13-3-1-4-16-17(13)25-8-2-7-24-16/h1,3-4,10-12,19H,2,5-9H2,(H,22,23)
InChIKeyMJIBBSXSFVVPSI-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.40
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide

5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide (PubChem CID 167758247) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
PubChem CID167758247
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
SMILESO=C(NC1CCNC1)c1cnc(-c2cccc3c2OCCCO3)cn1
InChIInChI=1S/C18H20N4O3/c23-18(22-12-5-6-19-9-12)15-11-20-14(10-21-15)13-3-1-4-16-17(13)25-8-2-7-24-16/h1,3-4,10-12,19H,2,5-9H2,(H,22,23)
InChIKeyMJIBBSXSFVVPSI-UHFFFAOYSA-N
XLogP1.40
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chloro-3-cyanophenyl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
CID 166300624
N-pyrrolidin-3-ylquinoxaline-2-carboxamide
CID 113265403
N-pyrrolidin-3-yl-1,2-oxazole-3-carboxamide
CID 62378974
N-[(3R)-piperidin-3-yl]quinoxaline-2-carboxamide
CID 105061101
5-(1H-pyrazol-4-yl)-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 166250475
5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119424577
5-bromo-N-piperidin-4-ylpyrazine-2-carboxamide
CID 112531060
6-methyl-N-pyrrolidin-3-ylpyridine-2-carboxamide;dihydrochloride
CID 119451522
5-[2-(diethylamino)pyrimidin-5-yl]-N-piperidin-4-ylpyrazine-2-carboxamide
CID 167821814
1-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 103120955
5-propanoyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 177042514
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxamide;hydrochloride
CID 119298938

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide (CID 167758247) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide is O=C(NC1CCNC1)c1cnc(-c2cccc3c2OCCCO3)cn1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The InChIKey is MJIBBSXSFVVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(22-12-5-6-19-9-12)15-11-20-14(10-21-15)13-3-1-4-16-17(13)25-8-2-7-24-16/h1,3-4,10-12,19H,2,5-9H2,(H,22,23).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 167758247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).