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

C29H24Cl2FN5O4 — CID 54755885

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2nccn2C)C(=O)Nc2ccccc21
InChIInChI=1S/C29H24Cl2FN5O4/c1-3-40-23-13-16(30)12-20(31)25(23)26-18-6-4-5-7-21(18)34-29(39)27(35-26)36-28(38)19-14-17(32)8-9-22(19)41-15-24-33-10-11-37(24)2/h4-14,27H,3,15H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyOQRSVSFIUCTRDN-UHFFFAOYSA-N
MW596.45 g/mol
LogP5.39
Rot. Bonds8

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide (PubChem CID 54755885) has the molecular formula C29H24Cl2FN5O4 and a molecular weight of 596.45 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-[(1-methylimidazol-2-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide
PubChem CID54755885
Molecular FormulaC29H24Cl2FN5O4
Molecular Weight596.45 g/mol
Exact Mass595.12
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2nccn2C)C(=O)Nc2ccccc21
InChIInChI=1S/C29H24Cl2FN5O4/c1-3-40-23-13-16(30)12-20(31)25(23)26-18-6-4-5-7-21(18)34-29(39)27(35-26)36-28(38)19-14-17(32)8-9-22(19)41-15-24-33-10-11-37(24)2/h4-14,27H,3,15H2,1-2H3,(H,34,39)(H,36,38)
InChIKeyOQRSVSFIUCTRDN-UHFFFAOYSA-N
XLogP5.39
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]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-[(1-methylimidazol-2-yl)methoxy]benzamide (CID 54755885) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]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-[(1-methylimidazol-2-yl)methoxy]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-[(1-methylimidazol-2-yl)methoxy]benzamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2nccn2C)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-[(1-methylimidazol-2-yl)methoxy]benzamide?
The InChIKey is OQRSVSFIUCTRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O4/c1-3-40-23-13-16(30)12-20(31)25(23)26-18-6-4-5-7-21(18)34-29(39)27(35-26)36-28(38)19-14-17(32)8-9-22(19)41-15-24-33-10-11-37(24)2/h4-14,27H,3,15H2,1-2H3,(H,34,39)(H,36,38).
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-[(1-methylimidazol-2-yl)methoxy]benzamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide has a molecular weight of 596.45 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1-methylimidazol-2-yl)methoxy]benzamide is sourced from PubChem (CID 54755885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).