9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C23H22F2N4O3 — CID 145285883

About 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145285883) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145285883
• Molecular Formula: C23H22F2N4O3
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: C=CC(=O)N1CCN(C2=NCC(=O)Nc3c2cc(C)c(-c2c(O)cccc2F)c3F)CC1
• InChI: InChI=1S/C23H22F2N4O3/c1-3-18(32)28-7-9-29(10-8-28)23-14-11-13(2)19(20-15(24)5-4-6-16(20)30)21(25)22(14)27-17(31)12-26-23/h3-6,11,30H,1,7-10,12H2,2H3,(H,27,31)
• InChIKey: XPFAVYCSXFCJHZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145285883) is 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is C=CC(=O)N1CCN(C2=NCC(=O)Nc3c2cc(C)c(-c2c(O)cccc2F)c3F)CC1.

What is the InChIKey of 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is XPFAVYCSXFCJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-3-18(32)28-7-9-29(10-8-28)23-14-11-13(2)19(20-15(24)5-4-6-16(20)30)21(25)22(14)27-17(31)12-26-23/h3-6,11,30H,1,7-10,12H2,2H3,(H,27,31).

What are the key properties of 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?

9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 440.45 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145285883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).