1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione

C16H20ClNO4 — CID 68583156

IUPAC1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCOc1cc2c(cc1OC)N(CCCCCl)C(=O)CCC2=O
InChIInChI=1S/C16H20ClNO4/c1-21-14-9-11-12(10-15(14)22-2)18(8-4-3-7-17)16(20)6-5-13(11)19/h9-10H,3-8H2,1-2H3
InChIKeyWZZLEVWOYMRMBJ-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.03
Rot. Bonds6

About 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione

1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione (PubChem CID 68583156) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione
PubChem CID68583156
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione
SMILESCOc1cc2c(cc1OC)N(CCCCCl)C(=O)CCC2=O
InChIInChI=1S/C16H20ClNO4/c1-21-14-9-11-12(10-15(14)22-2)18(8-4-3-7-17)16(20)6-5-13(11)19/h9-10H,3-8H2,1-2H3
InChIKeyWZZLEVWOYMRMBJ-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione?
The IUPAC name of 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione (CID 68583156) is 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione.
What is the SMILES notation for 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione?
The canonical SMILES for 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione is COc1cc2c(cc1OC)N(CCCCCl)C(=O)CCC2=O.
What is the InChIKey of 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione?
The InChIKey is WZZLEVWOYMRMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-21-14-9-11-12(10-15(14)22-2)18(8-4-3-7-17)16(20)6-5-13(11)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione?
1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione has a molecular weight of 325.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-7,8-dimethoxy-3,4-dihydro-1-benzazepine-2,5-dione is sourced from PubChem (CID 68583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).