N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine

C22H22N6O2 — CID 66711842

IUPACN-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc5c(c4)COCCN5C)nn23)cn1
InChIInChI=1S/C22H22N6O2/c1-27-9-10-30-14-16-11-17(4-6-19(16)27)25-22-24-13-18-5-7-20(28(18)26-22)15-3-8-21(29-2)23-12-15/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,26)
InChIKeyCSAKBSNDFVEXKL-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.51
Rot. Bonds4

About N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine

N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine (PubChem CID 66711842) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine.

Molecular Properties

Compound NameN-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine
PubChem CID66711842
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc5c(c4)COCCN5C)nn23)cn1
InChIInChI=1S/C22H22N6O2/c1-27-9-10-30-14-16-11-17(4-6-19(16)27)25-22-24-13-18-5-7-20(28(18)26-22)15-3-8-21(29-2)23-12-15/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,26)
InChIKeyCSAKBSNDFVEXKL-UHFFFAOYSA-N
XLogP3.51
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine?
The IUPAC name of N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine (CID 66711842) is N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine.
What is the SMILES notation for N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine?
The canonical SMILES for N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine is COc1ccc(-c2ccc3cnc(Nc4ccc5c(c4)COCCN5C)nn23)cn1.
What is the InChIKey of N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine?
The InChIKey is CSAKBSNDFVEXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27-9-10-30-14-16-11-17(4-6-19(16)27)25-22-24-13-18-5-7-20(28(18)26-22)15-3-8-21(29-2)23-12-15/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,26).
What are the key properties of N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine?
N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine has a molecular weight of 402.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-amine is sourced from PubChem (CID 66711842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).