3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C18H23FN4O2 — CID 94048016

IUPAC3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESC[C@@H](NC(=O)CCOc1ccc(F)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C18H23FN4O2/c1-13(18-22-21-16-5-3-2-4-11-23(16)18)20-17(24)10-12-25-15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)/t13-/m1/s1
InChIKeyPTMVXLMJQRQVAT-CYBMUJFWSA-N
MW346.41 g/mol
LogP2.79
Rot. Bonds6

About 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 94048016) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID94048016
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESC[C@@H](NC(=O)CCOc1ccc(F)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C18H23FN4O2/c1-13(18-22-21-16-5-3-2-4-11-23(16)18)20-17(24)10-12-25-15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)/t13-/m1/s1
InChIKeyPTMVXLMJQRQVAT-CYBMUJFWSA-N
XLogP2.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide with MolForge

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Related Compounds

3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 94024435
3-(3-chlorophenoxy)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 94024472
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
4-(methylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 60842948
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexanamide
CID 94069831
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42501155
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97089813
2-(prop-2-enylamino)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 79285961
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 94048016) is 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is C[C@@H](NC(=O)CCOc1ccc(F)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is PTMVXLMJQRQVAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(18-22-21-16-5-3-2-4-11-23(16)18)20-17(24)10-12-25-15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)/t13-/m1/s1.
What are the key properties of 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 346.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 94048016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).