4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate

C33H39N3O2 — CID 110175078

IUPAC4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
SMILESO=C(OCCCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C33H39N3O2/c37-33(30-14-2-1-3-15-30)38-27-9-8-20-34-21-10-22-35(26-25-34)23-11-24-36-31-16-6-4-12-28(31)18-19-29-13-5-7-17-32(29)36/h1-7,12-19H,8-11,20-27H2
InChIKeyGCKYHPPWEAAUOF-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.34
Rot. Bonds10

About 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate

4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate (PubChem CID 110175078) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate.

Molecular Properties

Compound Name4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
PubChem CID110175078
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Name4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
SMILESO=C(OCCCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C33H39N3O2/c37-33(30-14-2-1-3-15-30)38-27-9-8-20-34-21-10-22-35(26-25-34)23-11-24-36-31-16-6-4-12-28(31)18-19-29-13-5-7-17-32(29)36/h1-7,12-19H,8-11,20-27H2
InChIKeyGCKYHPPWEAAUOF-UHFFFAOYSA-N
XLogP6.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
CID 110175014
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
CID 9417
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
CID 22313116
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
CID 175704265
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 139925277

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate?
The IUPAC name of 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate (CID 110175078) is 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate.
What is the SMILES notation for 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate?
The canonical SMILES for 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate is O=C(OCCCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate?
The InChIKey is GCKYHPPWEAAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c37-33(30-14-2-1-3-15-30)38-27-9-8-20-34-21-10-22-35(26-25-34)23-11-24-36-31-16-6-4-12-28(31)18-19-29-13-5-7-17-32(29)36/h1-7,12-19H,8-11,20-27H2.
What are the key properties of 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate?
4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate has a molecular weight of 509.69 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate is sourced from PubChem (CID 110175078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).