3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C28H30N2O3 — CID 69462376

IUPAC3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OCC)N(CC)C(=O)C(Cc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C28H30N2O3/c1-4-30-24-19-26(33-6-3)25(32-5-2)18-22(24)27(21-15-11-8-12-16-21)29-23(28(30)31)17-20-13-9-7-10-14-20/h7-16,18-19,23H,4-6,17H2,1-3H3
InChIKeyFJLGAECREVUWAB-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.30
Rot. Bonds8

About 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69462376) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID69462376
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OCC)N(CC)C(=O)C(Cc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C28H30N2O3/c1-4-30-24-19-26(33-6-3)25(32-5-2)18-22(24)27(21-15-11-8-12-16-21)29-23(28(30)31)17-20-13-9-7-10-14-20/h7-16,18-19,23H,4-6,17H2,1-3H3
InChIKeyFJLGAECREVUWAB-UHFFFAOYSA-N
XLogP5.30
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 69462376) is 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CCOc1cc2c(cc1OCC)N(CC)C(=O)C(Cc1ccccc1)N=C2c1ccccc1.
What is the InChIKey of 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is FJLGAECREVUWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-30-24-19-26(33-6-3)25(32-5-2)18-22(24)27(21-15-11-8-12-16-21)29-23(28(30)31)17-20-13-9-7-10-14-20/h7-16,18-19,23H,4-6,17H2,1-3H3.
What are the key properties of 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 442.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69462376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).