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

C29H21Cl2FN4O4 — CID 54755522

IUPACN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2ccccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C29H21Cl2FN4O4/c1-39-24-13-16(30)12-21(31)25(24)26-19-7-2-3-8-22(19)34-29(38)27(35-26)36-28(37)20-14-17(32)9-10-23(20)40-15-18-6-4-5-11-33-18/h2-14,27H,15H2,1H3,(H,34,38)(H,36,37)
InChIKeyFUHFXLPSIOGAJO-UHFFFAOYSA-N
MW579.42 g/mol
LogP5.66
Rot. Bonds7

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

N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide (PubChem CID 54755522) has the molecular formula C29H21Cl2FN4O4 and a molecular weight of 579.42 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide
PubChem CID54755522
Molecular FormulaC29H21Cl2FN4O4
Molecular Weight579.42 g/mol
Exact Mass578.09
IUPAC NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2ccccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C29H21Cl2FN4O4/c1-39-24-13-16(30)12-21(31)25(24)26-19-7-2-3-8-22(19)34-29(38)27(35-26)36-28(37)20-14-17(32)9-10-23(20)40-15-18-6-4-5-11-33-18/h2-14,27H,15H2,1H3,(H,34,38)(H,36,37)
InChIKeyFUHFXLPSIOGAJO-UHFFFAOYSA-N
XLogP5.66
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.42
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide?
The IUPAC name of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide (CID 54755522) is N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide is COc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)ccc2OCc2ccccn2)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide?
The InChIKey is FUHFXLPSIOGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN4O4/c1-39-24-13-16(30)12-21(31)25(24)26-19-7-2-3-8-22(19)34-29(38)27(35-26)36-28(37)20-14-17(32)9-10-23(20)40-15-18-6-4-5-11-33-18/h2-14,27H,15H2,1H3,(H,34,38)(H,36,37).
What are the key properties of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide?
N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide has a molecular weight of 579.42 g/mol, XLogP of 5.66, 7 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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyridin-2-ylmethoxy)benzamide is sourced from PubChem (CID 54755522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).