2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide

C28H28FN5O — CID 3749515

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)C1c1ccccc1
InChIInChI=1S/C28H28FN5O/c1-20-27(21-7-3-2-4-8-21)28(31-25-10-6-5-9-24(25)30-20)32-26(35)19-33-15-17-34(18-16-33)23-13-11-22(29)12-14-23/h2-14,27H,15-19H2,1H3,(H,31,32,35)
InChIKeyLRWKXBYMWWRZLX-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.68
Rot. Bonds4

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide (PubChem CID 3749515) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide
PubChem CID3749515
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide
SMILESCC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)C1c1ccccc1
InChIInChI=1S/C28H28FN5O/c1-20-27(21-7-3-2-4-8-21)28(31-25-10-6-5-9-24(25)30-20)32-26(35)19-33-15-17-34(18-16-33)23-13-11-22(29)12-14-23/h2-14,27H,15-19H2,1H3,(H,31,32,35)
InChIKeyLRWKXBYMWWRZLX-UHFFFAOYSA-N
XLogP4.68
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide (CID 3749515) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide is CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)C1c1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide?
The InChIKey is LRWKXBYMWWRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-20-27(21-7-3-2-4-8-21)28(31-25-10-6-5-9-24(25)30-20)32-26(35)19-33-15-17-34(18-16-33)23-13-11-22(29)12-14-23/h2-14,27H,15-19H2,1H3,(H,31,32,35).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide has a molecular weight of 469.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)acetamide is sourced from PubChem (CID 3749515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).