(3-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 118394524

IUPAC(3-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(OCc1cccc(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H22FN7O3/c22-15-3-1-2-14(10-15)13-32-21(31)27-6-4-16-11-18(25-29(16)9-8-27)20(30)28-7-5-17-19(12-28)24-26-23-17/h1-3,10-11H,4-9,12-13H2,(H,23,24,26)
InChIKeyNBUPLPLOLPUNAJ-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.53
Rot. Bonds3

About (3-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

(3-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 118394524) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (3-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(3-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 CID118394524
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(3-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(OCc1cccc(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H22FN7O3/c22-15-3-1-2-14(10-15)13-32-21(31)27-6-4-16-11-18(25-29(16)9-8-27)20(30)28-7-5-17-19(12-28)24-26-23-17/h1-3,10-11H,4-9,12-13H2,(H,23,24,26)
InChIKeyNBUPLPLOLPUNAJ-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 (3-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

(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
[3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate
CID 118394513
benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
(2,4-difluorophenyl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;ethane
CID 144757796
[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4-methylphenyl)methanone
CID 118065767
(3-fluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 72703213
(2-chloro-1,2-dimethyl-3H-pyrrol-4-yl)-[2-[(3-fluorophenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 123937366
ethane;(4-fluorophenyl)-[2-[(3-methylphenyl)methoxy]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 144757824
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
CID 67082250
benzyl aziridine-1-carboxylate;silane
CID 158496499
[2-[(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 154838235

Frequently Asked Questions

What is the IUPAC name of (3-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 (3-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 118394524) is (3-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 (3-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 (3-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(OCc1cccc(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of (3-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 NBUPLPLOLPUNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c22-15-3-1-2-14(10-15)13-32-21(31)27-6-4-16-11-18(25-29(16)9-8-27)20(30)28-7-5-17-19(12-28)24-26-23-17/h1-3,10-11H,4-9,12-13H2,(H,23,24,26).
What are the key properties of (3-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?
(3-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 (3-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 118394524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).