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

C27H24Cl2FN3O5 — CID 50995592

IUPACN-[(3R)-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=N[C@@H](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)/t25-/m0/s1
InChIKeyRAGAWIYPCSWWAJ-VWLOTQADSA-N
MW560.41 g/mol
LogP5.10
Rot. Bonds9

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

N-[(3R)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (PubChem CID 50995592) has the molecular formula C27H24Cl2FN3O5 and a molecular weight of 560.41 g/mol. Its IUPAC name is N-[(3R)-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-[(3R)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
PubChem CID50995592
Molecular FormulaC27H24Cl2FN3O5
Molecular Weight560.41 g/mol
Exact Mass559.11
IUPAC NameN-[(3R)-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=N[C@@H](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)/t25-/m0/s1
InChIKeyRAGAWIYPCSWWAJ-VWLOTQADSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-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-[(3R)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide (CID 50995592) is N-[(3R)-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-[(3R)-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-[(3R)-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=N[C@@H](NC(=O)c2cc(F)ccc2OCCOC)C(=O)Nc2ccccc21.
What is the InChIKey of N-[(3R)-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-VWLOTQADSA-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)/t25-/m0/s1.
What are the key properties of N-[(3R)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide?
N-[(3R)-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-[(3R)-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 50995592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).