2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C23H27N3O3 — CID 154579289

IUPAC2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCC(C)Oc1ccc(CN2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)cc1
InChIInChI=1S/C23H27N3O3/c1-17(2)29-20-11-9-18(10-12-20)15-24-13-6-14-25-21(16-24)22(27)26(23(25)28)19-7-4-3-5-8-19/h3-5,7-12,17,21H,6,13-16H2,1-2H3
InChIKeyOSFDUOTVKDVKBI-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.52
Rot. Bonds5

About 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 154579289) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID154579289
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCC(C)Oc1ccc(CN2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)cc1
InChIInChI=1S/C23H27N3O3/c1-17(2)29-20-11-9-18(10-12-20)15-24-13-6-14-25-21(16-24)22(27)26(23(25)28)19-7-4-3-5-8-19/h3-5,7-12,17,21H,6,13-16H2,1-2H3
InChIKeyOSFDUOTVKDVKBI-UHFFFAOYSA-N
XLogP3.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 154579289) is 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is CC(C)Oc1ccc(CN2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)cc1.
What is the InChIKey of 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is OSFDUOTVKDVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17(2)29-20-11-9-18(10-12-20)15-24-13-6-14-25-21(16-24)22(27)26(23(25)28)19-7-4-3-5-8-19/h3-5,7-12,17,21H,6,13-16H2,1-2H3.
What are the key properties of 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-[(4-propan-2-yloxyphenyl)methyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 154579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).