9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C22H22N2O5 — CID 155547205

IUPAC9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1ccc(OC)c2c1OC(C)(C)C=C2
InChIInChI=1S/C22H22N2O5/c1-22(2)10-9-12-15(27-3)7-6-14(21(12)29-22)18-13-5-8-16(28-4)20(26)19(13)24-17(25)11-23-18/h5-10,26H,11H2,1-4H3,(H,24,25)
InChIKeyBWLPFLKTCNIZEG-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.38
Rot. Bonds3

About 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155547205) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155547205
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1ccc2c(c1O)NC(=O)CN=C2c1ccc(OC)c2c1OC(C)(C)C=C2
InChIInChI=1S/C22H22N2O5/c1-22(2)10-9-12-15(27-3)7-6-14(21(12)29-22)18-13-5-8-16(28-4)20(26)19(13)24-17(25)11-23-18/h5-10,26H,11H2,1-4H3,(H,24,25)
InChIKeyBWLPFLKTCNIZEG-UHFFFAOYSA-N
XLogP3.38
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155547205) is 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is COc1ccc2c(c1O)NC(=O)CN=C2c1ccc(OC)c2c1OC(C)(C)C=C2.
What is the InChIKey of 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BWLPFLKTCNIZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2)10-9-12-15(27-3)7-6-14(21(12)29-22)18-13-5-8-16(28-4)20(26)19(13)24-17(25)11-23-18/h5-10,26H,11H2,1-4H3,(H,24,25).
What are the key properties of 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 394.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-methoxy-5-(5-methoxy-2,2-dimethylchromen-8-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155547205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).