1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one

C23H27NO — CID 175610033

IUPAC1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
SMILESC=C(CCC(=O)N1Cc2ccccc2CCc2ccccc21)C(C)C
InChIInChI=1S/C23H27NO/c1-17(2)18(3)12-15-23(25)24-16-21-10-5-4-8-19(21)13-14-20-9-6-7-11-22(20)24/h4-11,17H,3,12-16H2,1-2H3
InChIKeyXKBFHMRFUVGIKI-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.31
Rot. Bonds4

About 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one

1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one (PubChem CID 175610033) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one.

Molecular Properties

Compound Name1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
PubChem CID175610033
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
SMILESC=C(CCC(=O)N1Cc2ccccc2CCc2ccccc21)C(C)C
InChIInChI=1S/C23H27NO/c1-17(2)18(3)12-15-23(25)24-16-21-10-5-4-8-19(21)13-14-20-9-6-7-11-22(20)24/h4-11,17H,3,12-16H2,1-2H3
InChIKeyXKBFHMRFUVGIKI-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 129269689
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 166530668
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one
CID 155694353
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
1-(2,3-dihydroindol-1-yl)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110020014

Frequently Asked Questions

What is the IUPAC name of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one?
The IUPAC name of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one (CID 175610033) is 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one.
What is the SMILES notation for 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one?
The canonical SMILES for 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one is C=C(CCC(=O)N1Cc2ccccc2CCc2ccccc21)C(C)C.
What is the InChIKey of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one?
The InChIKey is XKBFHMRFUVGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-17(2)18(3)12-15-23(25)24-16-21-10-5-4-8-19(21)13-14-20-9-6-7-11-22(20)24/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one?
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one has a molecular weight of 333.48 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one is sourced from PubChem (CID 175610033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).