1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine

C26H20N4O2 — CID 23642214

IUPAC1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine
SMILESc1ccc2nc(COc3ccc4c(c3)OCCn3ncc(-c5ccncc5)c3-4)ccc2c1
InChIInChI=1S/C26H20N4O2/c1-2-4-24-19(3-1)5-6-20(29-24)17-32-21-7-8-22-25(15-21)31-14-13-30-26(22)23(16-28-30)18-9-11-27-12-10-18/h1-12,15-16H,13-14,17H2
InChIKeyBFXQJXDCNBRIJG-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.13
Rot. Bonds4

About 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine

1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine (PubChem CID 23642214) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine
PubChem CID23642214
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine
SMILESc1ccc2nc(COc3ccc4c(c3)OCCn3ncc(-c5ccncc5)c3-4)ccc2c1
InChIInChI=1S/C26H20N4O2/c1-2-4-24-19(3-1)5-6-20(29-24)17-32-21-7-8-22-25(15-21)31-14-13-30-26(22)23(16-28-30)18-9-11-27-12-10-18/h1-12,15-16H,13-14,17H2
InChIKeyBFXQJXDCNBRIJG-UHFFFAOYSA-N
XLogP5.13
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine with MolForge

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Related Compounds

2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 11668304
1-pyridin-4-yl-9-(quinazolin-2-ylmethoxy)-2,3,5,6-tetrahydropyrazolo[1,5-d][1,4]benzoxazepine
CID 25028844
2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
CID 11662225
2-[[4-(2-pyridin-4-ylethynyl)phenoxy]methyl]quinoline
CID 59797507
4-pyridin-4-yl-7-(quinolin-2-ylmethoxy)quinazoline
CID 24944868
(3R,4S)-3-(pyridin-4-ylmethyl)-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 67612915
3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
CID 44600240
2-[[4-(3-methyl-5-pyridin-4-yltriazol-4-yl)phenoxy]methyl]quinoline
CID 11538425
3-propan-2-yl-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422709
5-pyridin-4-yl-4-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-oxazole
CID 11603302
2-[[4-(2-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenoxy]methyl]quinoline
CID 176514693
2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile
CID 67026359

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine (CID 23642214) is 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine is c1ccc2nc(COc3ccc4c(c3)OCCn3ncc(-c5ccncc5)c3-4)ccc2c1.
What is the InChIKey of 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine?
The InChIKey is BFXQJXDCNBRIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-2-4-24-19(3-1)5-6-20(29-24)17-32-21-7-8-22-25(15-21)31-14-13-30-26(22)23(16-28-30)18-9-11-27-12-10-18/h1-12,15-16H,13-14,17H2.
What are the key properties of 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine?
1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine has a molecular weight of 420.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-9-(quinolin-2-ylmethoxy)-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 23642214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).