N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C19H23FN4O2 — CID 36509058

IUPACN-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C19H23FN4O2/c20-15-7-5-14(6-8-15)12-23(16-9-10-16)18(25)13-24-19(26)22-11-3-1-2-4-17(22)21-24/h5-8,16H,1-4,9-13H2
InChIKeyNELUNVZVMRIIJU-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.10
Rot. Bonds5

About N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 36509058) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID36509058
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC NameN-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C19H23FN4O2/c20-15-7-5-14(6-8-15)12-23(16-9-10-16)18(25)13-24-19(26)22-11-3-1-2-4-17(22)21-24/h5-8,16H,1-4,9-13H2
InChIKeyNELUNVZVMRIIJU-UHFFFAOYSA-N
XLogP2.10
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 36509058) is N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is NELUNVZVMRIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-15-7-5-14(6-8-15)12-23(16-9-10-16)18(25)13-24-19(26)22-11-3-1-2-4-17(22)21-24/h5-8,16H,1-4,9-13H2.
What are the key properties of N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 36509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).