1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

C28H30N2O3 — CID 19243670

IUPAC1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(CCOc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C28H30N2O3/c1-20(2)22-13-15-24(16-14-22)33-18-17-29-25-11-7-8-12-26(25)30(19-21(3)27(29)31)28(32)23-9-5-4-6-10-23/h4-16,20-21H,17-19H2,1-3H3
InChIKeyYQKKGMVPHYAVFT-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.52
Rot. Bonds6

About 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one

1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 19243670) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID19243670
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(CCOc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C28H30N2O3/c1-20(2)22-13-15-24(16-14-22)33-18-17-29-25-11-7-8-12-26(25)30(19-21(3)27(29)31)28(32)23-9-5-4-6-10-23/h4-16,20-21H,17-19H2,1-3H3
InChIKeyYQKKGMVPHYAVFT-UHFFFAOYSA-N
XLogP5.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one (CID 19243670) is 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is CC1CN(C(=O)c2ccccc2)c2ccccc2N(CCOc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is YQKKGMVPHYAVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20(2)22-13-15-24(16-14-22)33-18-17-29-25-11-7-8-12-26(25)30(19-21(3)27(29)31)28(32)23-9-5-4-6-10-23/h4-16,20-21H,17-19H2,1-3H3.
What are the key properties of 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 442.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 19243670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).