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

C28H18Cl3FN4O3 — CID 54755521

IUPAC5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide
SMILESO=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)ccc1OCc1ccccn1
InChIInChI=1S/C28H18Cl3FN4O3/c29-15-11-20(30)24(21(31)12-15)25-18-6-1-2-7-22(18)34-28(38)26(35-25)36-27(37)19-13-16(32)8-9-23(19)39-14-17-5-3-4-10-33-17/h1-13,26H,14H2,(H,34,38)(H,36,37)
InChIKeyUALUGJXQKJFCSB-UHFFFAOYSA-N
MW583.83 g/mol
LogP6.31
Rot. Bonds6

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

5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide (PubChem CID 54755521) has the molecular formula C28H18Cl3FN4O3 and a molecular weight of 583.83 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-(pyridin-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide
PubChem CID54755521
Molecular FormulaC28H18Cl3FN4O3
Molecular Weight583.83 g/mol
Exact Mass582.04
IUPAC Name5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide
SMILESO=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)ccc1OCc1ccccn1
InChIInChI=1S/C28H18Cl3FN4O3/c29-15-11-20(30)24(21(31)12-15)25-18-6-1-2-7-22(18)34-28(38)26(35-25)36-27(37)19-13-16(32)8-9-23(19)39-14-17-5-3-4-10-33-17/h1-13,26H,14H2,(H,34,38)(H,36,37)
InChIKeyUALUGJXQKJFCSB-UHFFFAOYSA-N
XLogP6.31
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(pyridin-2-ylmethoxy)benzamide?
The IUPAC name of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide (CID 54755521) is 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide.
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-(pyridin-2-ylmethoxy)benzamide?
The canonical SMILES for 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide is O=C(NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O)c1cc(F)ccc1OCc1ccccn1.
What is the InChIKey of 5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide?
The InChIKey is UALUGJXQKJFCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3FN4O3/c29-15-11-20(30)24(21(31)12-15)25-18-6-1-2-7-22(18)34-28(38)26(35-25)36-27(37)19-13-16(32)8-9-23(19)39-14-17-5-3-4-10-33-17/h1-13,26H,14H2,(H,34,38)(H,36,37).
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-(pyridin-2-ylmethoxy)benzamide?
5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(pyridin-2-ylmethoxy)benzamide has a molecular weight of 583.83 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(pyridin-2-ylmethoxy)benzamide is sourced from PubChem (CID 54755521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).