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

C23H25N3O4 — CID 146074014

IUPAC8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOc1cccc(CCC(=O)N2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)c1
InChIInChI=1S/C23H25N3O4/c1-30-19-10-5-7-17(15-19)11-12-21(27)24-13-6-14-25-20(16-24)22(28)26(23(25)29)18-8-3-2-4-9-18/h2-5,7-10,15,20H,6,11-14,16H2,1H3
InChIKeyNAAVPQNXCZAVLN-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.70
Rot. Bonds5

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

8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146074014) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146074014
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOc1cccc(CCC(=O)N2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)c1
InChIInChI=1S/C23H25N3O4/c1-30-19-10-5-7-17(15-19)11-12-21(27)24-13-6-14-25-20(16-24)22(28)26(23(25)29)18-8-3-2-4-9-18/h2-5,7-10,15,20H,6,11-14,16H2,1H3
InChIKeyNAAVPQNXCZAVLN-UHFFFAOYSA-N
XLogP2.70
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146073977
2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
CID 9419788
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
(8aS)-2-(3-methoxyphenyl)-1,3-dioxo-N-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 163121674
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
(8aR)-2-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 9419674

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146074014) is 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is COc1cccc(CCC(=O)N2CCCN3C(=O)N(c4ccccc4)C(=O)C3C2)c1.
What is the InChIKey of 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is NAAVPQNXCZAVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-19-10-5-7-17(15-19)11-12-21(27)24-13-6-14-25-20(16-24)22(28)26(23(25)29)18-8-3-2-4-9-18/h2-5,7-10,15,20H,6,11-14,16H2,1H3.
What are the key properties of 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146074014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).