N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide

C20H27FN6O2 — CID 134801082

IUPACN-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H27FN6O2/c21-16-6-1-2-7-17(16)22-19(28)25-10-5-9-24(12-14-25)13-15-27-20(29)26-11-4-3-8-18(26)23-27/h1-2,6-7H,3-5,8-15H2,(H,22,28)
InChIKeyWSSPIXHRECGVCZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.76
Rot. Bonds4

About N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide

N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 134801082) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID134801082
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC NameN-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H27FN6O2/c21-16-6-1-2-7-17(16)22-19(28)25-10-5-9-24(12-14-25)13-15-27-20(29)26-11-4-3-8-18(26)23-27/h1-2,6-7H,3-5,8-15H2,(H,22,28)
InChIKeyWSSPIXHRECGVCZ-UHFFFAOYSA-N
XLogP1.76
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 134801082) is N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1F)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WSSPIXHRECGVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-16-6-1-2-7-17(16)22-19(28)25-10-5-9-24(12-14-25)13-15-27-20(29)26-11-4-3-8-18(26)23-27/h1-2,6-7H,3-5,8-15H2,(H,22,28).
What are the key properties of N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide?
N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134801082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).