N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C17H20F3N5O5S — CID 118745166

IUPACN-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1COCc2c(-c3ccncc3)nnn2C1)C1CC1
InChIInChI=1S/C15H19N5O3S.C2HF3O2/c21-24(22,13-1-2-13)17-7-11-8-20-14(10-23-9-11)15(18-19-20)12-3-5-16-6-4-12;3-2(4,5)1(6)7/h3-6,11,13,17H,1-2,7-10H2;(H,6,7)
InChIKeyCNTFCWQAEZRRJA-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.20
Rot. Bonds5

About N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118745166) has the molecular formula C17H20F3N5O5S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118745166
Molecular FormulaC17H20F3N5O5S
Molecular Weight463.44 g/mol
Exact Mass463.11
IUPAC NameN-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1COCc2c(-c3ccncc3)nnn2C1)C1CC1
InChIInChI=1S/C15H19N5O3S.C2HF3O2/c21-24(22,13-1-2-13)17-7-11-8-20-14(10-23-9-11)15(18-19-20)12-3-5-16-6-4-12;3-2(4,5)1(6)7/h3-6,11,13,17H,1-2,7-10H2;(H,6,7)
InChIKeyCNTFCWQAEZRRJA-UHFFFAOYSA-N
XLogP1.20
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 118745166) is N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCC1COCc2c(-c3ccncc3)nnn2C1)C1CC1.
What is the InChIKey of N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CNTFCWQAEZRRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S.C2HF3O2/c21-24(22,13-1-2-13)17-7-11-8-20-14(10-23-9-11)15(18-19-20)12-3-5-16-6-4-12;3-2(4,5)1(6)7/h3-6,11,13,17H,1-2,7-10H2;(H,6,7).
What are the key properties of N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).