(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

C19H22F3N5O5 — CID 127023449

IUPAC(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
SMILESO=C(NCC1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c23-17(15-2-1-7-25-15)19-8-12-9-22-14(11-24-10-12)16(20-21-22)13-3-5-18-6-4-13;3-2(4,5)1(6)7/h3-6,12,15H,1-2,7-11H2,(H,19,23);(H,6,7)/t12?,15-;/m1./s1
InChIKeyYUGUKRDSAABZAU-LTXLLRJYSA-N
MW457.41 g/mol
LogP1.41
Rot. Bonds4

About (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

(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 (PubChem CID 127023449) has the molecular formula C19H22F3N5O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127023449
Molecular FormulaC19H22F3N5O5
Molecular Weight457.41 g/mol
Exact Mass457.16
IUPAC Name(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
SMILESO=C(NCC1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O3.C2HF3O2/c23-17(15-2-1-7-25-15)19-8-12-9-22-14(11-24-10-12)16(20-21-22)13-3-5-18-6-4-13;3-2(4,5)1(6)7/h3-6,12,15H,1-2,7-11H2,(H,19,23);(H,6,7)/t12?,15-;/m1./s1
InChIKeyYUGUKRDSAABZAU-LTXLLRJYSA-N
XLogP1.41
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2R)-N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxolane-2-carboxamide
CID 127023450
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
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-[(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
N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831555
2-Cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833266
2-Cyclopentyl-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155845738
(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155846936
2-Cyclopentyloxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155850534
(2R)-N-[[(6S)-3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]oxolane-2-carboxamide
CID 97469324
(2R)-N-[[(6R)-3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]oxolane-2-carboxamide
CID 97469325
(2R)-N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-2-carboxamide
CID 131656996

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YUGUKRDSAABZAU-LTXLLRJYSA-N. The full InChI is InChI=1S/C17H21N5O3.C2HF3O2/c23-17(15-2-1-7-25-15)19-8-12-9-22-14(11-24-10-12)16(20-21-22)13-3-5-18-6-4-13;3-2(4,5)1(6)7/h3-6,12,15H,1-2,7-11H2,(H,19,23);(H,6,7)/t12?,15-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 457.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127023449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).