N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide

C28H24Cl2FN7O4 — CID 54755166

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ncnn2CC)C(=O)Nc2ccccc21
InChIInChI=1S/C28H24Cl2FN7O4/c1-3-38-22(33-14-34-38)13-42-28-18(11-16(31)12-32-28)26(39)37-25-27(40)35-20-8-6-5-7-17(20)24(36-25)23-19(30)9-15(29)10-21(23)41-4-2/h5-12,14,25H,3-4,13H2,1-2H3,(H,35,40)(H,37,39)
InChIKeyTZCKEYSSBMASDH-UHFFFAOYSA-N
MW612.45 g/mol
LogP4.66
Rot. Bonds9

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide (PubChem CID 54755166) has the molecular formula C28H24Cl2FN7O4 and a molecular weight of 612.45 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide
PubChem CID54755166
Molecular FormulaC28H24Cl2FN7O4
Molecular Weight612.45 g/mol
Exact Mass611.13
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ncnn2CC)C(=O)Nc2ccccc21
InChIInChI=1S/C28H24Cl2FN7O4/c1-3-38-22(33-14-34-38)13-42-28-18(11-16(31)12-32-28)26(39)37-25-27(40)35-20-8-6-5-7-17(20)24(36-25)23-19(30)9-15(29)10-21(23)41-4-2/h5-12,14,25H,3-4,13H2,1-2H3,(H,35,40)(H,37,39)
InChIKeyTZCKEYSSBMASDH-UHFFFAOYSA-N
XLogP4.66
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide (CID 54755166) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ncnn2CC)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The InChIKey is TZCKEYSSBMASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN7O4/c1-3-38-22(33-14-34-38)13-42-28-18(11-16(31)12-32-28)26(39)37-25-27(40)35-20-8-6-5-7-17(20)24(36-25)23-19(30)9-15(29)10-21(23)41-4-2/h5-12,14,25H,3-4,13H2,1-2H3,(H,35,40)(H,37,39).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide has a molecular weight of 612.45 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 54755166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).