4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol

C28H29BrN2O3 — CID 10152593

IUPAC4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Br)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C28H29BrN2O3/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5+
InChIKeyAMHTWAADVGYJCV-MUDSWDHVSA-N
MW521.46 g/mol
LogP5.55
Rot. Bonds5

About 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol

4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol (PubChem CID 10152593) has the molecular formula C28H29BrN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
PubChem CID10152593
Molecular FormulaC28H29BrN2O3
Molecular Weight521.46 g/mol
Exact Mass520.14
IUPAC Name4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Br)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C28H29BrN2O3/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5+
InChIKeyAMHTWAADVGYJCV-MUDSWDHVSA-N
XLogP5.55
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-methoxy-11-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylidene]-5H-[1]benzoxepino[3,4-b]pyridine
CID 70022400
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
CID 88587502
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 71167761
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10300208
(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
CID 44539205
(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
CID 153174325
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
[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
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
2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid
CID 75039653
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
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The IUPAC name of 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol (CID 10152593) is 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The canonical SMILES for 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol is COc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Br)cc3)CC1)c1cccnc1CO2.
What is the InChIKey of 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
The InChIKey is AMHTWAADVGYJCV-MUDSWDHVSA-N. The full InChI is InChI=1S/C28H29BrN2O3/c1-33-22-10-11-27-25(18-22)23(24-4-2-14-30-26(24)19-34-27)5-3-15-31-16-12-28(32,13-17-31)20-6-8-21(29)9-7-20/h2,4-11,14,18,32H,3,12-13,15-17,19H2,1H3/b23-5+.
What are the key properties of 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol?
4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol has a molecular weight of 521.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 10152593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).