2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O6 — CID 155828094

IUPAC2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC2CN(CC3CCOCC3)Cc3cccn3C2)nc1
InChIInChI=1S/C20H27N3O2.2C2HF3O2/c1-2-8-21-18(4-1)16-25-20-14-22(12-17-6-10-24-11-7-17)13-19-5-3-9-23(19)15-20;2*3-2(4,5)1(6)7/h1-5,8-9,17,20H,6-7,10-16H2;2*(H,6,7)
InChIKeyNNTBMWZMIBEDQZ-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.98
Rot. Bonds5

About 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828094) has the molecular formula C24H29F6N3O6 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828094
Molecular FormulaC24H29F6N3O6
Molecular Weight569.50 g/mol
Exact Mass569.20
IUPAC Name2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC2CN(CC3CCOCC3)Cc3cccn3C2)nc1
InChIInChI=1S/C20H27N3O2.2C2HF3O2/c1-2-8-21-18(4-1)16-25-20-14-22(12-17-6-10-24-11-7-17)13-19-5-3-9-23(19)15-20;2*3-2(4,5)1(6)7/h1-5,8-9,17,20H,6-7,10-16H2;2*(H,6,7)
InChIKeyNNTBMWZMIBEDQZ-UHFFFAOYSA-N
XLogP3.98
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155828094) is 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC2CN(CC3CCOCC3)Cc3cccn3C2)nc1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NNTBMWZMIBEDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.2C2HF3O2/c1-2-8-21-18(4-1)16-25-20-14-22(12-17-6-10-24-11-7-17)13-19-5-3-9-23(19)15-20;2*3-2(4,5)1(6)7/h1-5,8-9,17,20H,6-7,10-16H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).