N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide

C25H24FN3O2 — CID 3068727

IUPACN-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c1-29-20(16-28-25(30)18-6-4-3-5-7-18)15-27-24(17-8-10-19(26)11-9-17)22-13-12-21(31-2)14-23(22)29/h3-14,20H,15-16H2,1-2H3,(H,28,30)
InChIKeyLYHLHCJYKOFHQW-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.92
Rot. Bonds5

About N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide

N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide (PubChem CID 3068727) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
PubChem CID3068727
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O2/c1-29-20(16-28-25(30)18-6-4-3-5-7-18)15-27-24(17-8-10-19(26)11-9-17)22-13-12-21(31-2)14-23(22)29/h3-14,20H,15-16H2,1-2H3,(H,28,30)
InChIKeyLYHLHCJYKOFHQW-UHFFFAOYSA-N
XLogP3.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide (CID 3068727) is N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide is COc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(F)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide?
The InChIKey is LYHLHCJYKOFHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-29-20(16-28-25(30)18-6-4-3-5-7-18)15-27-24(17-8-10-19(26)11-9-17)22-13-12-21(31-2)14-23(22)29/h3-14,20H,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide?
N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide has a molecular weight of 417.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide is sourced from PubChem (CID 3068727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).