N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide

C27H24Cl2FN3O5 — CID 50995043

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)C(=O)Nc2ccccc21
InChIInChI=1S/C27H24Cl2FN3O5/c1-3-37-22-13-15(28)12-19(29)23(22)24-17-6-4-5-7-20(17)31-27(35)25(32-24)33-26(34)18-14-16(30)8-9-21(18)38-11-10-36-2/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyRAGAWIYPCSWWAJ-UHFFFAOYSA-N
MW560.41 g/mol
LogP5.10
Rot. Bonds9

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (PubChem CID 50995043) has the molecular formula C27H24Cl2FN3O5 and a molecular weight of 560.41 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
PubChem CID50995043
Molecular FormulaC27H24Cl2FN3O5
Molecular Weight560.41 g/mol
Exact Mass559.11
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)C(=O)Nc2ccccc21
InChIInChI=1S/C27H24Cl2FN3O5/c1-3-37-22-13-15(28)12-19(29)23(22)24-17-6-4-5-7-20(17)31-27(35)25(32-24)33-26(34)18-14-16(30)8-9-21(18)38-11-10-36-2/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyRAGAWIYPCSWWAJ-UHFFFAOYSA-N
XLogP5.10
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
CID 58176450
5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 58176440
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
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyrimidin-2-ylethoxy)pyridine-3-carboxamide
CID 54755762
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide
CID 54755646
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]pyridine-3-carboxamide
CID 54755045
5-chloro-2-(2-methoxyethoxy)-N-[(3R)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
CID 58176426
2-[2-(cyclopropylamino)-2-oxoethoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 54755993
2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
CID 54755164
5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide
CID 58176487
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 5279187
N-[5-(2-fluorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11669208

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]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (CID 50995043) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCCOC)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]-5-fluoro-2-(2-methoxyethoxy)benzamide?
The InChIKey is RAGAWIYPCSWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN3O5/c1-3-37-22-13-15(28)12-19(29)23(22)24-17-6-4-5-7-20(17)31-27(35)25(32-24)33-26(34)18-14-16(30)8-9-21(18)38-11-10-36-2/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide has a molecular weight of 560.41 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-fluoro-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 50995043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).