(3-fluoro-4-methoxyphenyl)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

C22H24FN7O4 — CID 118394498

IUPAC(3-fluoro-4-methoxyphenyl)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
SMILESCOc1ccc(COC(=O)N2CCc3cc(C(=O)N4CCc5n[nH]nc5C4)nn3CC2)cc1F
InChIInChI=1S/C22H24FN7O4/c1-33-20-3-2-14(10-16(20)23)13-34-22(32)28-6-4-15-11-18(26-30(15)9-8-28)21(31)29-7-5-17-19(12-29)25-27-24-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,24,25,27)
InChIKeyICVXGVGABINVHF-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.54
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 118394498) has the molecular formula C22H24FN7O4 and a molecular weight of 469.48 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 CID118394498
Molecular FormulaC22H24FN7O4
Molecular Weight469.48 g/mol
Exact Mass469.19
IUPAC Name(3-fluoro-4-methoxyphenyl)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
SMILESCOc1ccc(COC(=O)N2CCc3cc(C(=O)N4CCc5n[nH]nc5C4)nn3CC2)cc1F
InChIInChI=1S/C22H24FN7O4/c1-33-20-3-2-14(10-16(20)23)13-34-22(32)28-6-4-15-11-18(26-30(15)9-8-28)21(31)29-7-5-17-19(12-29)25-27-24-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,24,25,27)
InChIKeyICVXGVGABINVHF-UHFFFAOYSA-N
XLogP1.54
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-fluoro-4-methoxyphenyl)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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Launch Full Analysis

Related Compounds

US10669285, Example 3
CID 118394514
Chem-US-00068
CID 91933927
Chem-US-00093
CID 118394490
Chem-US-00070
CID 118394499
Chem-US-00101
CID 118394503
Chem-US-00085
CID 118394518
Chem-US-00092
CID 118394524
Chem-US-00100
CID 118394527
Chem-US-00103
CID 118394533
Chem-US-00091
CID 118394536
US10669285, Example 18
CID 118394537
Chem-US-00071
CID 118394548

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 118394498) is (3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 COc1ccc(COC(=O)N2CCc3cc(C(=O)N4CCc5n[nH]nc5C4)nn3CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)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 ICVXGVGABINVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O4/c1-33-20-3-2-14(10-16(20)23)13-34-22(32)28-6-4-15-11-18(26-30(15)9-8-28)21(31)29-7-5-17-19(12-29)25-27-24-17/h2-3,10-11H,4-9,12-13H2,1H3,(H,24,25,27).
What are the key properties of (3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 469.48 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)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 118394498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).