6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione

C18H17NO3 — CID 3237002

IUPAC6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione
SMILESCOCCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C18H17NO3/c1-22-12-6-11-19-17(20)15-9-4-2-7-13(15)14-8-3-5-10-16(14)18(19)21/h2-5,7-10H,6,11-12H2,1H3
InChIKeyIHYGDPVVDRFAPT-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.55
Rot. Bonds4

About 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione

6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione (PubChem CID 3237002) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione
PubChem CID3237002
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione
SMILESCOCCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C18H17NO3/c1-22-12-6-11-19-17(20)15-9-4-2-7-13(15)14-8-3-5-10-16(14)18(19)21/h2-5,7-10H,6,11-12H2,1H3
InChIKeyIHYGDPVVDRFAPT-UHFFFAOYSA-N
XLogP2.55
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione (CID 3237002) is 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione is COCCCn1c(=O)c2ccccc2c2ccccc2c1=O.
What is the InChIKey of 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione?
The InChIKey is IHYGDPVVDRFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-12-6-11-19-17(20)15-9-4-2-7-13(15)14-8-3-5-10-16(14)18(19)21/h2-5,7-10H,6,11-12H2,1H3.
What are the key properties of 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione?
6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione has a molecular weight of 295.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)benzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 3237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).