methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate

C25H22ClNO3 — CID 11604151

IUPACmethyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIInChI=1S/C25H22ClNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
InChIKeyRRZABZMIBDVQLJ-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.45
Rot. Bonds2

About methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate

methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate (PubChem CID 11604151) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate
PubChem CID11604151
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIInChI=1S/C25H22ClNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
InChIKeyRRZABZMIBDVQLJ-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate?
The IUPAC name of methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate (CID 11604151) is methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate.
What is the SMILES notation for methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate?
The canonical SMILES for methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate is COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2.
What is the InChIKey of methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate?
The InChIKey is RRZABZMIBDVQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3.
What are the key properties of methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate?
methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate has a molecular weight of 419.91 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetyl-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)benzoate is sourced from PubChem (CID 11604151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).