5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide

C28H19Cl3FN5O3 — CID 54754567

IUPAC5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCC(Oc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cccnc1
InChIInChI=1S/C28H19Cl3FN5O3/c1-14(15-5-4-8-33-12-15)40-28-19(11-17(32)13-34-28)26(38)37-25-27(39)35-22-7-3-2-6-18(22)24(36-25)23-20(30)9-16(29)10-21(23)31/h2-14,25H,1H3,(H,35,39)(H,37,38)
InChIKeyKHWZSVFDSZCYDL-UHFFFAOYSA-N
MW598.85 g/mol
LogP6.26
Rot. Bonds6

About 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide

5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (PubChem CID 54754567) has the molecular formula C28H19Cl3FN5O3 and a molecular weight of 598.85 g/mol. Its IUPAC name is 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
PubChem CID54754567
Molecular FormulaC28H19Cl3FN5O3
Molecular Weight598.85 g/mol
Exact Mass597.05
IUPAC Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCC(Oc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cccnc1
InChIInChI=1S/C28H19Cl3FN5O3/c1-14(15-5-4-8-33-12-15)40-28-19(11-17(32)13-34-28)26(38)37-25-27(39)35-22-7-3-2-6-18(22)24(36-25)23-20(30)9-16(29)10-21(23)31/h2-14,25H,1H3,(H,35,39)(H,37,38)
InChIKeyKHWZSVFDSZCYDL-UHFFFAOYSA-N
XLogP6.26
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (CID 54754567) is 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is CC(Oc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cccnc1.
What is the InChIKey of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The InChIKey is KHWZSVFDSZCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3FN5O3/c1-14(15-5-4-8-33-12-15)40-28-19(11-17(32)13-34-28)26(38)37-25-27(39)35-22-7-3-2-6-18(22)24(36-25)23-20(30)9-16(29)10-21(23)31/h2-14,25H,1H3,(H,35,39)(H,37,38).
What are the key properties of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide has a molecular weight of 598.85 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54754567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).