5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C20H20F2N4O4 — CID 70656684

IUPAC5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cnccn1
InChIInChI=1S/C20H20F2N4O4/c1-29-16-5-4-15-13(18(16)30-20(21)22)11-26(12-2-3-12)17(27)6-9-25(15)19(28)14-10-23-7-8-24-14/h4-5,7-8,10,12,20H,2-3,6,9,11H2,1H3
InChIKeyRVGIQHPNPRMTBG-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.63
Rot. Bonds5

About 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70656684) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70656684
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cnccn1
InChIInChI=1S/C20H20F2N4O4/c1-29-16-5-4-15-13(18(16)30-20(21)22)11-26(12-2-3-12)17(27)6-9-25(15)19(28)14-10-23-7-8-24-14/h4-5,7-8,10,12,20H,2-3,6,9,11H2,1H3
InChIKeyRVGIQHPNPRMTBG-UHFFFAOYSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70656684) is 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc2c(c1OC(F)F)CN(C1CC1)C(=O)CCN2C(=O)c1cnccn1.
What is the InChIKey of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is RVGIQHPNPRMTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c1-29-16-5-4-15-13(18(16)30-20(21)22)11-26(12-2-3-12)17(27)6-9-25(15)19(28)14-10-23-7-8-24-14/h4-5,7-8,10,12,20H,2-3,6,9,11H2,1H3.
What are the key properties of 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 418.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-(difluoromethoxy)-8-methoxy-1-(pyrazine-2-carbonyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70656684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).