3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide

C25H24FN3O4 — CID 91822197

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NCCC(c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C25H24FN3O4/c26-17-9-7-16(8-10-17)18(22-6-3-15-33-22)13-14-27-23(30)12-11-21-25(32)28-20-5-2-1-4-19(20)24(31)29-21/h1-10,15,18,21H,11-14H2,(H,27,30)(H,28,32)(H,29,31)
InChIKeyNEPABHQOYIEGJA-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.59
Rot. Bonds8

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide (PubChem CID 91822197) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide
PubChem CID91822197
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NCCC(c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C25H24FN3O4/c26-17-9-7-16(8-10-17)18(22-6-3-15-33-22)13-14-27-23(30)12-11-21-25(32)28-20-5-2-1-4-19(20)24(31)29-21/h1-10,15,18,21H,11-14H2,(H,27,30)(H,28,32)(H,29,31)
InChIKeyNEPABHQOYIEGJA-UHFFFAOYSA-N
XLogP3.59
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide (CID 91822197) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)NCCC(c1ccc(F)cc1)c1ccco1.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide?
The InChIKey is NEPABHQOYIEGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c26-17-9-7-16(8-10-17)18(22-6-3-15-33-22)13-14-27-23(30)12-11-21-25(32)28-20-5-2-1-4-19(20)24(31)29-21/h1-10,15,18,21H,11-14H2,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide has a molecular weight of 449.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]propanamide is sourced from PubChem (CID 91822197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).