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

C27H20F2N2O3 — CID 2160025

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

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160025) has the molecular formula C27H20F2N2O3 and a molecular weight of 458.46 g/mol. Its IUPAC name is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• PubChem CID: 2160025
• Molecular Formula: C27H20F2N2O3
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.14
• IUPAC Name: (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• SMILES: O=C1CN(C(=O)COc2ccc3ccccc3c2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
• InChI: InChI=1S/C27H20F2N2O3/c28-20-8-5-18(6-9-20)27-23-14-21(29)10-12-24(23)30-25(32)15-31(27)26(33)16-34-22-11-7-17-3-1-2-4-19(17)13-22/h1-14,27H,15-16H2,(H,30,32)/t27-/m0/s1
• InChIKey: IMBAKAMXMRBIMN-MHZLTWQESA-N
• XLogP: 5.07
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160025) is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

What is the SMILES notation for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The canonical SMILES for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)COc2ccc3ccccc3c2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1.

What is the InChIKey of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

The InChIKey is IMBAKAMXMRBIMN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H20F2N2O3/c28-20-8-5-18(6-9-20)27-23-14-21(29)10-12-24(23)30-25(32)15-31(27)26(33)16-34-22-11-7-17-3-1-2-4-19(17)13-22/h1-14,27H,15-16H2,(H,30,32)/t27-/m0/s1.

What are the key properties of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 458.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-naphthalen-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).