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

C29H22Cl2FN5O4 — CID 54754688

IUPACN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)C(=O)Nc2ccccc21
InChIInChI=1S/C29H22Cl2FN5O4/c1-15(16-6-5-9-33-13-16)41-29-20(12-18(32)14-34-29)27(38)37-26-28(39)35-22-8-4-3-7-19(22)25(36-26)24-21(31)10-17(30)11-23(24)40-2/h3-15,26H,1-2H3,(H,35,39)(H,37,38)
InChIKeyPDOCCTCHKXGBMO-UHFFFAOYSA-N
MW594.43 g/mol
LogP5.62
Rot. Bonds7

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

N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (PubChem CID 54754688) has the molecular formula C29H22Cl2FN5O4 and a molecular weight of 594.43 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-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
PubChem CID54754688
Molecular FormulaC29H22Cl2FN5O4
Molecular Weight594.43 g/mol
Exact Mass593.10
IUPAC NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)C(=O)Nc2ccccc21
InChIInChI=1S/C29H22Cl2FN5O4/c1-15(16-6-5-9-33-13-16)41-29-20(12-18(32)14-34-29)27(38)37-26-28(39)35-22-8-4-3-7-19(22)25(36-26)24-21(31)10-17(30)11-23(24)40-2/h3-15,26H,1-2H3,(H,35,39)(H,37,38)
InChIKeyPDOCCTCHKXGBMO-UHFFFAOYSA-N
XLogP5.62
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide with MolForge

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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-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide (CID 54754688) is N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-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]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is COc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)c2cccnc2)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-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
The InChIKey is PDOCCTCHKXGBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O4/c1-15(16-6-5-9-33-13-16)41-29-20(12-18(32)14-34-29)27(38)37-26-28(39)35-22-8-4-3-7-19(22)25(36-26)24-21(31)10-17(30)11-23(24)40-2/h3-15,26H,1-2H3,(H,35,39)(H,37,38).
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-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide has a molecular weight of 594.43 g/mol, XLogP of 5.62, 7 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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(1-pyridin-3-ylethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54754688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).