5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C19H18F2N4O3 — CID 52939632

IUPAC5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESO=C(c1cnccn1)N1CCC(=O)N(C2CC2)Cc2cc(OC(F)F)ccc21
InChIInChI=1S/C19H18F2N4O3/c20-19(21)28-14-3-4-16-12(9-14)11-25(13-1-2-13)17(26)5-8-24(16)18(27)15-10-22-6-7-23-15/h3-4,6-7,9-10,13,19H,1-2,5,8,11H2
InChIKeyLOHGGMMNKOPVNB-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.62
Rot. Bonds4

About 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 52939632) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID52939632
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESO=C(c1cnccn1)N1CCC(=O)N(C2CC2)Cc2cc(OC(F)F)ccc21
InChIInChI=1S/C19H18F2N4O3/c20-19(21)28-14-3-4-16-12(9-14)11-25(13-1-2-13)17(26)5-8-24(16)18(27)15-10-22-6-7-23-15/h3-4,6-7,9-10,13,19H,1-2,5,8,11H2
InChIKeyLOHGGMMNKOPVNB-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 52939632) is 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is O=C(c1cnccn1)N1CCC(=O)N(C2CC2)Cc2cc(OC(F)F)ccc21.
What is the InChIKey of 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is LOHGGMMNKOPVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c20-19(21)28-14-3-4-16-12(9-14)11-25(13-1-2-13)17(26)5-8-24(16)18(27)15-10-22-6-7-23-15/h3-4,6-7,9-10,13,19H,1-2,5,8,11H2.
What are the key properties of 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 388.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8-(difluoromethoxy)-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 52939632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).