N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide

C18H23FN6O2 — CID 86988340

IUPACN-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)NCCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H23FN6O2/c1-12(26)21-13-6-7-14(19)15(11-13)22-18(27)20-9-8-17-24-23-16-5-3-2-4-10-25(16)17/h6-7,11H,2-5,8-10H2,1H3,(H,21,26)(H2,20,22,27)
InChIKeyIZVSCRMBKVPZEX-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.47
Rot. Bonds5

About N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide

N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide (PubChem CID 86988340) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
PubChem CID86988340
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC NameN-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)NCCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H23FN6O2/c1-12(26)21-13-6-7-14(19)15(11-13)22-18(27)20-9-8-17-24-23-16-5-3-2-4-10-25(16)17/h6-7,11H,2-5,8-10H2,1H3,(H,21,26)(H2,20,22,27)
InChIKeyIZVSCRMBKVPZEX-UHFFFAOYSA-N
XLogP2.47
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide with MolForge

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Related Compounds

1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 60554213
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97048538
N-[4-[1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]ethyl]phenyl]propanamide
CID 55683663
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
1-(3-chloro-2-ethoxyphenyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 71972782
3-[(5-acetamido-2-fluorophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 86830681

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide (CID 86988340) is N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(F)c(NC(=O)NCCc2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide?
The InChIKey is IZVSCRMBKVPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-12(26)21-13-6-7-14(19)15(11-13)22-18(27)20-9-8-17-24-23-16-5-3-2-4-10-25(16)17/h6-7,11H,2-5,8-10H2,1H3,(H,21,26)(H2,20,22,27).
What are the key properties of N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide?
N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide has a molecular weight of 374.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 86988340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).