11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide

C41H52N4O4 — CID 143892116

IUPAC11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide
SMILESCC.CCCCN1c2ccccc2C=Cc2ccccc21.O=C(CCCCCN1c2ccccc2CCc2ccccc21)NO.O=CNO
InChIInChI=1S/C20H24N2O2.C18H19N.C2H6.CH3NO2/c23-20(21-24)12-2-1-7-15-22-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)22;1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19;1-2;3-1-2-4/h3-6,8-11,24H,1-2,7,12-15H2,(H,21,23);4-13H,2-3,14H2,1H3;1-2H3;1,4H,(H,2,3)
InChIKeyVQSNOXJZKRCKJY-UHFFFAOYSA-N
MW664.89 g/mol
LogP9.25
Rot. Bonds10

About 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide

11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide (PubChem CID 143892116) has the molecular formula C41H52N4O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide.

Molecular Properties

Compound Name11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide
PubChem CID143892116
Molecular FormulaC41H52N4O4
Molecular Weight664.89 g/mol
Exact Mass664.40
IUPAC Name11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide
SMILESCC.CCCCN1c2ccccc2C=Cc2ccccc21.O=C(CCCCCN1c2ccccc2CCc2ccccc21)NO.O=CNO
InChIInChI=1S/C20H24N2O2.C18H19N.C2H6.CH3NO2/c23-20(21-24)12-2-1-7-15-22-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)22;1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19;1-2;3-1-2-4/h3-6,8-11,24H,1-2,7,12-15H2,(H,21,23);4-13H,2-3,14H2,1H3;1-2H3;1,4H,(H,2,3)
InChIKeyVQSNOXJZKRCKJY-UHFFFAOYSA-N
XLogP9.25
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
N-hydroxyformamide;N-octoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-imine
CID 143892259
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanamide
CID 16926947
6-(9H-acridin-10-yl)-N-(5-aminopentyl)hexanamide
CID 66643410
N-hydroxytridecanamide
CID 14122613
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782

Frequently Asked Questions

What is the IUPAC name of 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide?
The IUPAC name of 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide (CID 143892116) is 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide.
What is the SMILES notation for 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide?
The canonical SMILES for 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide is CC.CCCCN1c2ccccc2C=Cc2ccccc21.O=C(CCCCCN1c2ccccc2CCc2ccccc21)NO.O=CNO.
What is the InChIKey of 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide?
The InChIKey is VQSNOXJZKRCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C18H19N.C2H6.CH3NO2/c23-20(21-24)12-2-1-7-15-22-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)22;1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19;1-2;3-1-2-4/h3-6,8-11,24H,1-2,7,12-15H2,(H,21,23);4-13H,2-3,14H2,1H3;1-2H3;1,4H,(H,2,3).
What are the key properties of 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide?
11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide has a molecular weight of 664.89 g/mol, XLogP of 9.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide is sourced from PubChem (CID 143892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).