(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C21H22FN7O3 — CID 118394536

IUPAC(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H22FN7O3/c22-15-3-1-14(2-4-15)13-32-21(31)27-7-5-16-11-18(25-29(16)10-9-27)20(30)28-8-6-17-19(12-28)24-26-23-17/h1-4,11H,5-10,12-13H2,(H,23,24,26)
InChIKeyMXSFTQSOVZLBEH-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.53
Rot. Bonds3

About (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 118394536) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
PubChem CID118394536
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H22FN7O3/c22-15-3-1-14(2-4-15)13-32-21(31)27-7-5-16-11-18(25-29(16)10-9-27)20(30)28-8-6-17-19(12-28)24-26-23-17/h1-4,11H,5-10,12-13H2,(H,23,24,26)
InChIKeyMXSFTQSOVZLBEH-UHFFFAOYSA-N
XLogP1.53
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate with MolForge

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Related Compounds

US10669285, Example 3
CID 118394514
Chem-US-00068
CID 91933927
Chem-US-00093
CID 118394490
Chem-US-00095
CID 118394498
Chem-US-00070
CID 118394499
Chem-US-00101
CID 118394503
Chem-US-00092
CID 118394524
Chem-US-00103
CID 118394533
US10669285, Example 18
CID 118394537
Chem-US-00071
CID 118394548
Chem-US-00094
CID 118394551
Chem-US-00067
CID 118394553

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 118394536) is (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is O=C(OCc1ccc(F)cc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The InChIKey is MXSFTQSOVZLBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c22-15-3-1-14(2-4-15)13-32-21(31)27-7-5-16-11-18(25-29(16)10-9-27)20(30)28-8-6-17-19(12-28)24-26-23-17/h1-4,11H,5-10,12-13H2,(H,23,24,26).
What are the key properties of (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
(4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 118394536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).