3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide

C18H21F2N5O3 — CID 47019780

IUPAC3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H21F2N5O3/c19-18(20)28-13-6-4-5-12(9-13)17(27)22-11-16(26)21-10-15-24-23-14-7-2-1-3-8-25(14)15/h4-6,9,18H,1-3,7-8,10-11H2,(H,21,26)(H,22,27)
InChIKeyHISPGGSEKRMJLY-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.65
Rot. Bonds7

About 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide

3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide (PubChem CID 47019780) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
PubChem CID47019780
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Name3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(OC(F)F)c1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H21F2N5O3/c19-18(20)28-13-6-4-5-12(9-13)17(27)22-11-16(26)21-10-15-24-23-14-7-2-1-3-8-25(14)15/h4-6,9,18H,1-3,7-8,10-11H2,(H,21,26)(H,22,27)
InChIKeyHISPGGSEKRMJLY-UHFFFAOYSA-N
XLogP1.65
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 24667103
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 47014571
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(difluoromethoxy)benzamide
CID 55749833
3,4-dipropoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 51266321

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide (CID 47019780) is 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide is O=C(CNC(=O)c1cccc(OC(F)F)c1)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide?
The InChIKey is HISPGGSEKRMJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c19-18(20)28-13-6-4-5-12(9-13)17(27)22-11-16(26)21-10-15-24-23-14-7-2-1-3-8-25(14)15/h4-6,9,18H,1-3,7-8,10-11H2,(H,21,26)(H,22,27).
What are the key properties of 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide?
3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide has a molecular weight of 393.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 47019780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).