N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

C23H19F2N5O2 — CID 59612636

IUPACN-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESFC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)c2O1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)31-19-5-1-3-17(20(19)32-23)18-4-2-12-30-21(18)28-22(29-30)27-16-7-6-14-8-10-26-11-9-15(14)13-16/h1-7,12-13,26H,8-11H2,(H,27,29)
InChIKeyQPDPMQIYVGWLQX-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.15
Rot. Bonds3

About N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine

N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (PubChem CID 59612636) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
PubChem CID59612636
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC NameN-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
SMILESFC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)c2O1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)31-19-5-1-3-17(20(19)32-23)18-4-2-12-30-21(18)28-22(29-30)27-16-7-6-14-8-10-26-11-9-15(14)13-16/h1-7,12-13,26H,8-11H2,(H,27,29)
InChIKeyQPDPMQIYVGWLQX-UHFFFAOYSA-N
XLogP4.15
TPSA72.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The IUPAC name of N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine (CID 59612636) is N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine.
What is the SMILES notation for N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The canonical SMILES for N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is FC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)c2O1.
What is the InChIKey of N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
The InChIKey is QPDPMQIYVGWLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-23(25)31-19-5-1-3-17(20(19)32-23)18-4-2-12-30-21(18)28-22(29-30)27-16-7-6-14-8-10-26-11-9-15(14)13-16/h1-7,12-13,26H,8-11H2,(H,27,29).
What are the key properties of N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine?
N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine has a molecular weight of 435.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine is sourced from PubChem (CID 59612636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).