1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine

C25H21N5O2 — CID 25028844

IUPAC1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine
SMILESc1ccc2nc(COc3ccc4c(c3)OCCN3NCC(c5ccncc5)=C43)ncc2c1
InChIInChI=1S/C25H21N5O2/c1-2-4-22-18(3-1)14-27-24(29-22)16-32-19-5-6-20-23(13-19)31-12-11-30-25(20)21(15-28-30)17-7-9-26-10-8-17/h1-10,13-14,28H,11-12,15-16H2
InChIKeyYIWYGPICWJLVMK-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.68
Rot. Bonds4

About 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine

1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine (PubChem CID 25028844) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine
PubChem CID25028844
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine
SMILESc1ccc2nc(COc3ccc4c(c3)OCCN3NCC(c5ccncc5)=C43)ncc2c1
InChIInChI=1S/C25H21N5O2/c1-2-4-22-18(3-1)14-27-24(29-22)16-32-19-5-6-20-23(13-19)31-12-11-30-25(20)21(15-28-30)17-7-9-26-10-8-17/h1-10,13-14,28H,11-12,15-16H2
InChIKeyYIWYGPICWJLVMK-UHFFFAOYSA-N
XLogP3.68
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine (CID 25028844) is 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine is c1ccc2nc(COc3ccc4c(c3)OCCN3NCC(c5ccncc5)=C43)ncc2c1.
What is the InChIKey of 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine?
The InChIKey is YIWYGPICWJLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-4-22-18(3-1)14-27-24(29-22)16-32-19-5-6-20-23(13-19)31-12-11-30-25(20)21(15-28-30)17-7-9-26-10-8-17/h1-10,13-14,28H,11-12,15-16H2.
What are the key properties of 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine?
1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine has a molecular weight of 423.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 25028844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).