7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20F2N2O3 — CID 4153722

IUPAC7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1
InChIInChI=1S/C24H20F2N2O3/c1-15(31-19-5-3-2-4-6-19)24(30)28-14-22(29)27-21-12-11-18(26)13-20(21)23(28)16-7-9-17(25)10-8-16/h2-13,15,23H,14H2,1H3,(H,27,29)
InChIKeyDSPJRFUPQVUUDT-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.30
Rot. Bonds4

About 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4153722) has the molecular formula C24H20F2N2O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4153722
Molecular FormulaC24H20F2N2O3
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1
InChIInChI=1S/C24H20F2N2O3/c1-15(31-19-5-3-2-4-6-19)24(30)28-14-22(29)27-21-12-11-18(26)13-20(21)23(28)16-7-9-17(25)10-8-16/h2-13,15,23H,14H2,1H3,(H,27,29)
InChIKeyDSPJRFUPQVUUDT-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4153722) is 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(Oc1ccccc1)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1.
What is the InChIKey of 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DSPJRFUPQVUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3/c1-15(31-19-5-3-2-4-6-19)24(30)28-14-22(29)27-21-12-11-18(26)13-20(21)23(28)16-7-9-17(25)10-8-16/h2-13,15,23H,14H2,1H3,(H,27,29).
What are the key properties of 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 422.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(4-fluorophenyl)-4-(2-phenoxypropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).