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)

C22H27F6N5O6 — CID 118746804

IUPAC1-(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNCC2CCOCC2)C3)c1
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-2-16(10-19-5-1)18-17-13-25-12-15(11-23(17)22-21-18)9-20-8-14-3-6-24-7-4-14;2*3-2(4,5)1(6)7/h1-2,5,10,14-15,20H,3-4,6-9,11-13H2;2*(H,6,7)
InChIKeyRATUWRCOZSJKEQ-UHFFFAOYSA-N
MW571.48 g/mol
LogP2.77
Rot. Bonds5

About 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)

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) (PubChem CID 118746804) has the molecular formula C22H27F6N5O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-(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)
PubChem CID118746804
Molecular FormulaC22H27F6N5O6
Molecular Weight571.48 g/mol
Exact Mass571.19
IUPAC Name1-(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNCC2CCOCC2)C3)c1
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-2-16(10-19-5-1)18-17-13-25-12-15(11-23(17)22-21-18)9-20-8-14-3-6-24-7-4-14;2*3-2(4,5)1(6)7/h1-2,5,10,14-15,20H,3-4,6-9,11-13H2;2*(H,6,7)
InChIKeyRATUWRCOZSJKEQ-UHFFFAOYSA-N
XLogP2.77
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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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
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
1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747136
(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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2nnn3c2COCC(CNCC2CCOCC2)C3)c1.
What is the InChIKey of 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)?
The InChIKey is RATUWRCOZSJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2C2HF3O2/c1-2-16(10-19-5-1)18-17-13-25-12-15(11-23(17)22-21-18)9-20-8-14-3-6-24-7-4-14;2*3-2(4,5)1(6)7/h1-2,5,10,14-15,20H,3-4,6-9,11-13H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 571.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118746804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).