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

C27H22Cl2FN7O4 — CID 54755165

IUPACN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OC)c2ccccc2NC1=O
InChIInChI=1S/C27H22Cl2FN7O4/c1-3-37-21(32-13-33-37)12-41-27-17(10-15(30)11-31-27)25(38)36-24-26(39)34-19-7-5-4-6-16(19)23(35-24)22-18(29)8-14(28)9-20(22)40-2/h4-11,13,24H,3,12H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyAYGIDMIMOLEIBE-UHFFFAOYSA-N
MW598.42 g/mol
LogP4.27
Rot. Bonds8

About N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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 54755165) has the molecular formula C27H22Cl2FN7O4 and a molecular weight of 598.42 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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 CID54755165
Molecular FormulaC27H22Cl2FN7O4
Molecular Weight598.42 g/mol
Exact Mass597.11
IUPAC NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OC)c2ccccc2NC1=O
InChIInChI=1S/C27H22Cl2FN7O4/c1-3-37-21(32-13-33-37)12-41-27-17(10-15(30)11-31-27)25(38)36-24-26(39)34-19-7-5-4-6-16(19)23(35-24)22-18(29)8-14(28)9-20(22)40-2/h4-11,13,24H,3,12H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyAYGIDMIMOLEIBE-UHFFFAOYSA-N
XLogP4.27
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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 54755165) is N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 CCn1ncnc1COc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OC)c2ccccc2NC1=O.
What is the InChIKey of N-[5-(2,4-dichloro-6-methoxyphenyl)-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 AYGIDMIMOLEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN7O4/c1-3-37-21(32-13-33-37)12-41-27-17(10-15(30)11-31-27)25(38)36-24-26(39)34-19-7-5-4-6-16(19)23(35-24)22-18(29)8-14(28)9-20(22)40-2/h4-11,13,24H,3,12H2,1-2H3,(H,34,39)(H,36,38).
What are the key properties of N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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 598.42 g/mol, XLogP of 4.27, 8 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-methoxyphenyl)-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 54755165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).