1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one

C24H31NO — CID 155694353

IUPAC1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one
SMILESCC(C)CCC(C)(C)C(=O)N1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C24H31NO/c1-18(2)15-16-24(3,4)23(26)25-17-21-11-6-5-9-19(21)13-14-20-10-7-8-12-22(20)25/h5-12,18H,13-17H2,1-4H3
InChIKeyDGPOGUNBWBBCDQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.78
Rot. Bonds4

About 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one

1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one (PubChem CID 155694353) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one
PubChem CID155694353
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one
SMILESCC(C)CCC(C)(C)C(=O)N1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C24H31NO/c1-18(2)15-16-24(3,4)23(26)25-17-21-11-6-5-9-19(21)13-14-20-10-7-8-12-22(20)25/h5-12,18H,13-17H2,1-4H3
InChIKeyDGPOGUNBWBBCDQ-UHFFFAOYSA-N
XLogP5.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one with MolForge

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Related Compounds

1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
CID 175610033
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
3-chloro-1-(2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
CID 63679943
4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 129269689
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(3-methylbutyl)benzamide
CID 109048626
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-N-(2-methylpropyl)-3-oxopropanamide
CID 108958049
1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpentan-1-one
CID 138712585
2-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dimethylhexan-1-amine
CID 43080726
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840833
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608

Frequently Asked Questions

What is the IUPAC name of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one?
The IUPAC name of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one (CID 155694353) is 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one?
The canonical SMILES for 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one is CC(C)CCC(C)(C)C(=O)N1Cc2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one?
The InChIKey is DGPOGUNBWBBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-18(2)15-16-24(3,4)23(26)25-17-21-11-6-5-9-19(21)13-14-20-10-7-8-12-22(20)25/h5-12,18H,13-17H2,1-4H3.
What are the key properties of 1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one?
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one has a molecular weight of 349.52 g/mol, XLogP of 5.78, 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)-2,2,5-trimethylhexan-1-one is sourced from PubChem (CID 155694353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).