1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone

C20H22ClNO — CID 155810306

IUPAC1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc(C)c(C)cc2C(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClNO/c1-12-7-17-11-22(15(4)23)20-6-5-18(21)10-16(20)8-14(3)19(17)9-13(12)2/h5-7,9-10,14H,8,11H2,1-4H3
InChIKeyONHQLIZRLXPRKH-UHFFFAOYSA-N
MW327.86 g/mol
LogP5.17
Rot. Bonds

About 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone

1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone (PubChem CID 155810306) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
PubChem CID155810306
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESCC(=O)N1Cc2cc(C)c(C)cc2C(C)Cc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClNO/c1-12-7-17-11-22(15(4)23)20-6-5-18(21)10-16(20)8-14(3)19(17)9-13(12)2/h5-7,9-10,14H,8,11H2,1-4H3
InChIKeyONHQLIZRLXPRKH-UHFFFAOYSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The IUPAC name of 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone (CID 155810306) is 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The canonical SMILES for 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone is CC(=O)N1Cc2cc(C)c(C)cc2C(C)Cc2cc(Cl)ccc21.
What is the InChIKey of 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The InChIKey is ONHQLIZRLXPRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-12-7-17-11-22(15(4)23)20-6-5-18(21)10-16(20)8-14(3)19(17)9-13(12)2/h5-7,9-10,14H,8,11H2,1-4H3.
What are the key properties of 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone has a molecular weight of 327.86 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-8,9,11-trimethyl-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone is sourced from PubChem (CID 155810306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).