9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione

C21H21NO4 — CID 22451971

IUPAC9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione
SMILESCOc1ccc2c(c1)C1OC(=O)CC1C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C21H21NO4/c1-25-16-8-7-15-13-22(10-9-14-5-3-2-4-6-14)21(24)18-12-19(23)26-20(18)17(15)11-16/h2-8,11,18,20H,9-10,12-13H2,1H3
InChIKeyQOHULYYBTYUTSX-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.88
Rot. Bonds4

About 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione

9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione (PubChem CID 22451971) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione.

Molecular Properties

Compound Name9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione
PubChem CID22451971
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione
SMILESCOc1ccc2c(c1)C1OC(=O)CC1C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C21H21NO4/c1-25-16-8-7-15-13-22(10-9-14-5-3-2-4-6-14)21(24)18-12-19(23)26-20(18)17(15)11-16/h2-8,11,18,20H,9-10,12-13H2,1H3
InChIKeyQOHULYYBTYUTSX-UHFFFAOYSA-N
XLogP2.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione?
The IUPAC name of 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione (CID 22451971) is 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione.
What is the SMILES notation for 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione?
The canonical SMILES for 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione is COc1ccc2c(c1)C1OC(=O)CC1C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione?
The InChIKey is QOHULYYBTYUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-16-8-7-15-13-22(10-9-14-5-3-2-4-6-14)21(24)18-12-19(23)26-20(18)17(15)11-16/h2-8,11,18,20H,9-10,12-13H2,1H3.
What are the key properties of 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione?
9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione has a molecular weight of 351.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-(2-phenylethyl)-3,3a,6,10b-tetrahydrofuro[3,2-d][2]benzazepine-2,4-dione is sourced from PubChem (CID 22451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).