7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C26H26FN7O4 — CID 129261988

IUPAC7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCOCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(CC3=NNC4OC4c4ccccc43)ccc1F)C2
InChIInChI=1S/C26H26FN7O4/c1-37-11-8-28-24(35)23-31-30-21-14-33(9-10-34(21)23)26(36)18-12-15(6-7-19(18)27)13-20-16-4-2-3-5-17(16)22-25(38-22)32-29-20/h2-7,12,22,25,32H,8-11,13-14H2,1H3,(H,28,35)
InChIKeyGZBKTDXJGUULAQ-UHFFFAOYSA-N
MW519.54 g/mol
LogP1.40
Rot. Bonds7

About 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 129261988) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID129261988
Molecular FormulaC26H26FN7O4
Molecular Weight519.54 g/mol
Exact Mass519.20
IUPAC Name7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCOCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(CC3=NNC4OC4c4ccccc43)ccc1F)C2
InChIInChI=1S/C26H26FN7O4/c1-37-11-8-28-24(35)23-31-30-21-14-33(9-10-34(21)23)26(36)18-12-15(6-7-19(18)27)13-20-16-4-2-3-5-17(16)22-25(38-22)32-29-20/h2-7,12,22,25,32H,8-11,13-14H2,1H3,(H,28,35)
InChIKeyGZBKTDXJGUULAQ-UHFFFAOYSA-N
XLogP1.40
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 129261988) is 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is COCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(CC3=NNC4OC4c4ccccc43)ccc1F)C2.
What is the InChIKey of 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is GZBKTDXJGUULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4/c1-37-11-8-28-24(35)23-31-30-21-14-33(9-10-34(21)23)26(36)18-12-15(6-7-19(18)27)13-20-16-4-2-3-5-17(16)22-25(38-22)32-29-20/h2-7,12,22,25,32H,8-11,13-14H2,1H3,(H,28,35).
What are the key properties of 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 519.54 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,8b-dihydro-1aH-oxireno[2,3-d][2,3]benzodiazepin-4-ylmethyl)-2-fluorobenzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 129261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).