2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C30H29N3O5 — CID 70366070

IUPAC2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)NC(c2ccccc2)c2ccccc2N1CCOC1CCCCO1
InChIInChI=1S/C30H29N3O5/c34-28-21-12-4-5-13-22(21)29(35)33(28)27-30(36)32(17-19-38-25-16-8-9-18-37-25)24-15-7-6-14-23(24)26(31-27)20-10-2-1-3-11-20/h1-7,10-15,25-27,31H,8-9,16-19H2
InChIKeySFKWKFPXQVGJSY-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 70366070) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
PubChem CID70366070
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
SMILESO=C1C(N2C(=O)c3ccccc3C2=O)NC(c2ccccc2)c2ccccc2N1CCOC1CCCCO1
InChIInChI=1S/C30H29N3O5/c34-28-21-12-4-5-13-22(21)29(35)33(28)27-30(36)32(17-19-38-25-16-8-9-18-37-25)24-15-7-6-14-23(24)26(31-27)20-10-2-1-3-11-20/h1-7,10-15,25-27,31H,8-9,16-19H2
InChIKeySFKWKFPXQVGJSY-UHFFFAOYSA-N
XLogP3.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 70366070) is 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C1C(N2C(=O)c3ccccc3C2=O)NC(c2ccccc2)c2ccccc2N1CCOC1CCCCO1.
What is the InChIKey of 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
The InChIKey is SFKWKFPXQVGJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c34-28-21-12-4-5-13-22(21)29(35)33(28)27-30(36)32(17-19-38-25-16-8-9-18-37-25)24-15-7-6-14-23(24)26(31-27)20-10-2-1-3-11-20/h1-7,10-15,25-27,31H,8-9,16-19H2.
What are the key properties of 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?
2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 511.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 70366070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).