3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide

C40H58N6O6 — CID 66925902

IUPAC3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(N)=O)c2c1CCCCCC2.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/2C14H18N2O2.C12H22N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;15-13(17)11-7-8-12(14(16)18)10-6-4-2-1-3-5-9(10)11;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14/h5-7,10H,1-4,8-9H2,(H2,15,17);7-8H,1-6H2,(H2,15,17)(H2,16,18);1-10H2,(H2,13,15)
InChIKeyQOLSAVWSZYNRBB-UHFFFAOYSA-N
MW718.94 g/mol
LogP4.78
Rot. Bonds9

About 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide

3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide (PubChem CID 66925902) has the molecular formula C40H58N6O6 and a molecular weight of 718.94 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide
PubChem CID66925902
Molecular FormulaC40H58N6O6
Molecular Weight718.94 g/mol
Exact Mass718.44
IUPAC Name3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(N)=O)c2c1CCCCCC2.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/2C14H18N2O2.C12H22N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;15-13(17)11-7-8-12(14(16)18)10-6-4-2-1-3-5-9(10)11;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14/h5-7,10H,1-4,8-9H2,(H2,15,17);7-8H,1-6H2,(H2,15,17)(H2,16,18);1-10H2,(H2,13,15)
InChIKeyQOLSAVWSZYNRBB-UHFFFAOYSA-N
XLogP4.78
TPSA212.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.94
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
CID 66781431
3-(azepane-1-carbonyl)benzamide;hexanediamide
CID 66769264
3-(azepane-1-carbonyl)benzamide;hexanamide
CID 70232811
3-(azecane-1-carbonyl)benzamide
CID 66696565
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 22001051
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
2-(4-oxo-4-piperidin-1-ylbutyl)benzamide
CID 173169536
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide?
The IUPAC name of 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide (CID 66925902) is 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide?
The canonical SMILES for 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide is NC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(N)=O)c2c1CCCCCC2.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide?
The InChIKey is QOLSAVWSZYNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18N2O2.C12H22N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;15-13(17)11-7-8-12(14(16)18)10-6-4-2-1-3-5-9(10)11;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14/h5-7,10H,1-4,8-9H2,(H2,15,17);7-8H,1-6H2,(H2,15,17)(H2,16,18);1-10H2,(H2,13,15).
What are the key properties of 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide?
3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide has a molecular weight of 718.94 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide is sourced from PubChem (CID 66925902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).