9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine

C25H27N5O2 — CID 70022400

IUPAC9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)C(=CCCN1CCN(c3ncccn3)CC1)c1cccnc1CO2
InChIInChI=1S/C25H27N5O2/c1-31-19-7-8-24-22(17-19)20(21-5-2-9-26-23(21)18-32-24)6-3-12-29-13-15-30(16-14-29)25-27-10-4-11-28-25/h2,4-11,17H,3,12-16,18H2,1H3
InChIKeyZPWVCOWVYGSSPH-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.42
Rot. Bonds5

About 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine

9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 70022400) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID70022400
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)C(=CCCN1CCN(c3ncccn3)CC1)c1cccnc1CO2
InChIInChI=1S/C25H27N5O2/c1-31-19-7-8-24-22(17-19)20(21-5-2-9-26-23(21)18-32-24)6-3-12-29-13-15-30(16-14-29)25-27-10-4-11-28-25/h2,4-11,17H,3,12-16,18H2,1H3
InChIKeyZPWVCOWVYGSSPH-UHFFFAOYSA-N
XLogP3.42
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10152593
(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
CID 153174325
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
CID 88587502
(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
CID 44539205
4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
CID 23136988
9-methoxy-11-methylidene-5H-[1]benzoxepino[3,4-b]pyridine
CID 22998966
4-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]butanoic acid
CID 71167759
[11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate
CID 66757630
2-[11-[3-[4-(4-chlorophenyl)-3-methylpiperazin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66758244
4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
CID 18437097
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10300208
3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol
CID 70668731

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine (CID 70022400) is 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine is COc1ccc2c(c1)C(=CCCN1CCN(c3ncccn3)CC1)c1cccnc1CO2.
What is the InChIKey of 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is ZPWVCOWVYGSSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-31-19-7-8-24-22(17-19)20(21-5-2-9-26-23(21)18-32-24)6-3-12-29-13-15-30(16-14-29)25-27-10-4-11-28-25/h2,4-11,17H,3,12-16,18H2,1H3.
What are the key properties of 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine?
9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 429.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 70022400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).