7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20BrFN2O3 — CID 4145605

IUPAC7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29)
InChIKeyWEJSRCIFCXCOOD-UHFFFAOYSA-N
MW483.34 g/mol
LogP4.71
Rot. Bonds4

About 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4145605) has the molecular formula C24H20BrFN2O3 and a molecular weight of 483.34 g/mol. Its IUPAC name is 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4145605
Molecular FormulaC24H20BrFN2O3
Molecular Weight483.34 g/mol
Exact Mass482.06
IUPAC Name7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29)
InChIKeyWEJSRCIFCXCOOD-UHFFFAOYSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4145605) is 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WEJSRCIFCXCOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O3/c1-31-19-9-2-15(3-10-19)12-23(30)28-14-22(29)27-21-11-6-17(25)13-20(21)24(28)16-4-7-18(26)8-5-16/h2-11,13,24H,12,14H2,1H3,(H,27,29).
What are the key properties of 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 483.34 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4145605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).