1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione

C21H18N2O3 — CID 56659736

IUPAC1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2c1ccn2Cc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c24-17-3-1-2-16(12-17)15-6-4-14(5-7-15)13-23-11-9-18-19(25)8-10-22-21(26)20(18)23/h1-7,9,11-12,24H,8,10,13H2,(H,22,26)
InChIKeyUPMKDPPRBRLFDW-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.23
Rot. Bonds3

About 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione

1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 56659736) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
PubChem CID56659736
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2c1ccn2Cc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c24-17-3-1-2-16(12-17)15-6-4-14(5-7-15)13-23-11-9-18-19(25)8-10-22-21(26)20(18)23/h1-7,9,11-12,24H,8,10,13H2,(H,22,26)
InChIKeyUPMKDPPRBRLFDW-UHFFFAOYSA-N
XLogP3.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione (CID 56659736) is 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione is O=C1CCNC(=O)c2c1ccn2Cc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is UPMKDPPRBRLFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-17-3-1-2-16(12-17)15-6-4-14(5-7-15)13-23-11-9-18-19(25)8-10-22-21(26)20(18)23/h1-7,9,11-12,24H,8,10,13H2,(H,22,26).
What are the key properties of 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 346.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 56659736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).