4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one

C22H26N2O4 — CID 6098300

IUPAC4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-28-20-9-7-18(8-10-20)22(27)23-12-11-21(26)24(14-13-23)19(16-25)15-17-5-3-2-4-6-17/h2-10,19,25H,11-16H2,1H3
InChIKeyOMXNJEPDBPYUMV-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.97
Rot. Bonds6

About 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one

4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 6098300) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one
PubChem CID6098300
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-28-20-9-7-18(8-10-20)22(27)23-12-11-21(26)24(14-13-23)19(16-25)15-17-5-3-2-4-6-17/h2-10,19,25H,11-16H2,1H3
InChIKeyOMXNJEPDBPYUMV-UHFFFAOYSA-N
XLogP1.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one (CID 6098300) is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one is COc1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is OMXNJEPDBPYUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-28-20-9-7-18(8-10-20)22(27)23-12-11-21(26)24(14-13-23)19(16-25)15-17-5-3-2-4-6-17/h2-10,19,25H,11-16H2,1H3.
What are the key properties of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one?
4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 382.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 6098300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).