benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone

C28H28N2O3 — CID 162650885

IUPACbenzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C28H28N2O3/c31-28(24-12-14-25(15-13-24)33-19-5-16-29-17-20-32-21-18-29)30-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)30/h1-4,6-15H,5,16-21H2
InChIKeyQVICFZBPVOIFKB-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.25
Rot. Bonds6

About benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone

benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone (PubChem CID 162650885) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Namebenzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
PubChem CID162650885
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Namebenzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C28H28N2O3/c31-28(24-12-14-25(15-13-24)33-19-5-16-29-17-20-32-21-18-29)30-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)30/h1-4,6-15H,5,16-21H2
InChIKeyQVICFZBPVOIFKB-UHFFFAOYSA-N
XLogP5.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-[4-(3-morpholin-4-ylpropoxy)phenyl]oxane-4-carboxylic acid;hydrochloride
CID 68577604
4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
CID 102428299
[6-(3-morpholin-4-ylpropoxy)naphthalen-2-yl]-thiomorpholin-4-ylmethanone
CID 69069513
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298

Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The IUPAC name of benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone (CID 162650885) is benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone.
What is the SMILES notation for benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The canonical SMILES for benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone is O=C(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
The InChIKey is QVICFZBPVOIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-28(24-12-14-25(15-13-24)33-19-5-16-29-17-20-32-21-18-29)30-26-8-3-1-6-22(26)10-11-23-7-2-4-9-27(23)30/h1-4,6-15H,5,16-21H2.
What are the key properties of benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone?
benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone has a molecular weight of 440.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 162650885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).