N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide

C18H23FN6O — CID 92622355

IUPACN-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
SMILESO=C(CN1CCc2nnc([C@@H]3CCCN3)n2CC1)Nc1ccc(F)cc1
InChIInChI=1S/C18H23FN6O/c19-13-3-5-14(6-4-13)21-17(26)12-24-9-7-16-22-23-18(25(16)11-10-24)15-2-1-8-20-15/h3-6,15,20H,1-2,7-12H2,(H,21,26)/t15-/m0/s1
InChIKeyYAWINSCEQVWGRS-HNNXBMFYSA-N
MW358.42 g/mol
LogP1.34
Rot. Bonds4

About N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide

N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide (PubChem CID 92622355) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
PubChem CID92622355
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC NameN-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
SMILESO=C(CN1CCc2nnc([C@@H]3CCCN3)n2CC1)Nc1ccc(F)cc1
InChIInChI=1S/C18H23FN6O/c19-13-3-5-14(6-4-13)21-17(26)12-24-9-7-16-22-23-18(25(16)11-10-24)15-2-1-8-20-15/h3-6,15,20H,1-2,7-12H2,(H,21,26)/t15-/m0/s1
InChIKeyYAWINSCEQVWGRS-HNNXBMFYSA-N
XLogP1.34
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide with MolForge

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Related Compounds

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2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
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N-(4-fluorophenyl)-2-[4-(trifluoromethyl)piperidin-1-yl]acetamide
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2-[(2R)-pyrrolidin-2-yl]-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 167840711
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CID 55364748
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide (CID 92622355) is N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide is O=C(CN1CCc2nnc([C@@H]3CCCN3)n2CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide?
The InChIKey is YAWINSCEQVWGRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN6O/c19-13-3-5-14(6-4-13)21-17(26)12-24-9-7-16-22-23-18(25(16)11-10-24)15-2-1-8-20-15/h3-6,15,20H,1-2,7-12H2,(H,21,26)/t15-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide?
N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide has a molecular weight of 358.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide is sourced from PubChem (CID 92622355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).