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

C21H25F6N5O6 — CID 118746801

IUPACN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNC2CCOCC2)C3)c1
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-2-14(9-18-5-1)17-16-12-24-11-13(10-22(16)21-20-17)8-19-15-3-6-23-7-4-15;2*3-2(4,5)1(6)7/h1-2,5,9,13,15,19H,3-4,6-8,10-12H2;2*(H,6,7)
InChIKeyRMPVFJAHQAKMRG-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.52
Rot. Bonds4

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

N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746801) has the molecular formula C21H25F6N5O6 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746801
Molecular FormulaC21H25F6N5O6
Molecular Weight557.45 g/mol
Exact Mass557.17
IUPAC NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNC2CCOCC2)C3)c1
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-2-14(9-18-5-1)17-16-12-24-11-13(10-22(16)21-20-17)8-19-15-3-6-23-7-4-15;2*3-2(4,5)1(6)7/h1-2,5,9,13,15,19H,3-4,6-8,10-12H2;2*(H,6,7)
InChIKeyRMPVFJAHQAKMRG-UHFFFAOYSA-N
XLogP2.52
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine
CID 118746802
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine
CID 118746805
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 118743014
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
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
1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745743
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746713
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746804
(2R)-N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023449
[(3S)-6-[5-[5-[[(2,2-difluorocyclopropyl)methyl-methylcarbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl] acetate
CID 176004250

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746801) is N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNC2CCOCC2)C3)c1.
What is the InChIKey of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RMPVFJAHQAKMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2C2HF3O2/c1-2-14(9-18-5-1)17-16-12-24-11-13(10-22(16)21-20-17)8-19-15-3-6-23-7-4-15;2*3-2(4,5)1(6)7/h1-2,5,9,13,15,19H,3-4,6-8,10-12H2;2*(H,6,7).
What are the key properties of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).