7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine

C28H42N2 — CID 142844915

IUPAC7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine
SMILESCCCCCCC1CC2=C(CC=N1)C1=C(C=CCC1)NC(C1CC=C(C)CC1C)C2
InChIInChI=1S/C28H42N2/c1-4-5-6-7-10-23-18-22-19-28(24-14-13-20(2)17-21(24)3)30-27-12-9-8-11-26(27)25(22)15-16-29-23/h9,12-13,16,21,23-24,28,30H,4-8,10-11,14-15,17-19H2,1-3H3
InChIKeyLHIVMEFOUGVKPD-UHFFFAOYSA-N
MW406.66 g/mol
LogP7.45
Rot. Bonds6

About 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine

7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine (PubChem CID 142844915) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine.

Molecular Properties

Compound Name7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine
PubChem CID142844915
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine
SMILESCCCCCCC1CC2=C(CC=N1)C1=C(C=CCC1)NC(C1CC=C(C)CC1C)C2
InChIInChI=1S/C28H42N2/c1-4-5-6-7-10-23-18-22-19-28(24-14-13-20(2)17-21(24)3)30-27-12-9-8-11-26(27)25(22)15-16-29-23/h9,12-13,16,21,23-24,28,30H,4-8,10-11,14-15,17-19H2,1-3H3
InChIKeyLHIVMEFOUGVKPD-UHFFFAOYSA-N
XLogP7.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine with MolForge

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Related Compounds

N-(3-methylnonan-5-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492909
N-[2-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2-[(2E)-2-[1-[4-[5-(4-methylcyclohept-3-en-1-yl)-3,4-dihydropyridin-3-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
CID 67951720
9-methyl-2-propan-2-yl-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
CID 69227915
6-methyl-N-[1-[2-[[4-[6-(4-methylcyclohexa-1,3-dien-1-yl)-3a,4-dihydropyren-1-yl]cyclohexa-1,3-dien-1-yl]methylideneamino]cyclohexa-1,5-dien-1-yl]ethyl]cyclohex-2-en-1-amine
CID 71188856
N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine
CID 88530025
N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
CID 88530086
N-[(2Z)-7-(cyclohexen-1-yl)-5-cyclohex-2-en-1-yl-2-[3-[4-[(E)-6-ethyl-1-iminoundec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-3-methyloctyl]cyclohex-2-en-1-amine
CID 88530145
N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine
CID 88530218
N-[(E)-5-(4-cyclohex-3-en-1-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl)-2-(1-iminobutan-2-yl)hex-4-enyl]-2-propylcyclohexa-1,3-dien-1-amine
CID 88530241
N-[(2Z)-2-[4-[(Z)-5-aminopent-4-enyl]cyclohexa-1,3-dien-1-yl]-2-[(2E)-2-[1-[4-(3,4-dihydro-2H-pyrrol-4-yl)cyclohexa-1,3-dien-1-yl]ethylidene]cyclohex-3-en-1-ylidene]ethyl]-1,2,4a,7,8,8a-hexahydronaphthalen-2-amine
CID 88933640
(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine
CID 88933643
N-[2-[(2E)-2-[1-[4-[(2Z)-1-aminopenta-2,4-dien-2-yl]cyclohex-2-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[(3R)-3-(azet-3-yl)cyclohexa-1,5-dien-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
CID 88933649

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine?
The IUPAC name of 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine (CID 142844915) is 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine.
What is the SMILES notation for 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine?
The canonical SMILES for 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine is CCCCCCC1CC2=C(CC=N1)C1=C(C=CCC1)NC(C1CC=C(C)CC1C)C2.
What is the InChIKey of 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine?
The InChIKey is LHIVMEFOUGVKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2/c1-4-5-6-7-10-23-18-22-19-28(24-14-13-20(2)17-21(24)3)30-27-12-9-8-11-26(27)25(22)15-16-29-23/h9,12-13,16,21,23-24,28,30H,4-8,10-11,14-15,17-19H2,1-3H3.
What are the key properties of 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine?
7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine has a molecular weight of 406.66 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-dimethylcyclohex-3-en-1-yl)-4-hexyl-1,4,5,6,7,8,11,12-octahydroazepino[4,5-d][1]benzazepine is sourced from PubChem (CID 142844915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).