N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide

C29H28Cl2FN5O5 — CID 50997743

IUPACN-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2CN2CCOCC2)c2ccccc2NC1=O
InChIInChI=1S/C29H28Cl2FN5O5/c1-40-10-11-42-29-21(14-19(32)15-33-29)27(38)36-26-28(39)34-23-5-3-2-4-20(23)25(35-26)24-17(12-18(30)13-22(24)31)16-37-6-8-41-9-7-37/h2-5,12-15,26H,6-11,16H2,1H3,(H,34,39)(H,36,38)
InChIKeyIVYSHMZCZWVMEQ-UHFFFAOYSA-N
MW616.48 g/mol
LogP3.93
Rot. Bonds9

About N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide

N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 50997743) has the molecular formula C29H28Cl2FN5O5 and a molecular weight of 616.48 g/mol. Its IUPAC name is N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
PubChem CID50997743
Molecular FormulaC29H28Cl2FN5O5
Molecular Weight616.48 g/mol
Exact Mass615.15
IUPAC NameN-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
SMILESCOCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2CN2CCOCC2)c2ccccc2NC1=O
InChIInChI=1S/C29H28Cl2FN5O5/c1-40-10-11-42-29-21(14-19(32)15-33-29)27(38)36-26-28(39)34-23-5-3-2-4-20(23)25(35-26)24-17(12-18(30)13-22(24)31)16-37-6-8-41-9-7-37/h2-5,12-15,26H,6-11,16H2,1H3,(H,34,39)(H,36,38)
InChIKeyIVYSHMZCZWVMEQ-UHFFFAOYSA-N
XLogP3.93
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (CID 50997743) is N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2CN2CCOCC2)c2ccccc2NC1=O.
What is the InChIKey of N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?
The InChIKey is IVYSHMZCZWVMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O5/c1-40-10-11-42-29-21(14-19(32)15-33-29)27(38)36-26-28(39)34-23-5-3-2-4-20(23)25(35-26)24-17(12-18(30)13-22(24)31)16-37-6-8-41-9-7-37/h2-5,12-15,26H,6-11,16H2,1H3,(H,34,39)(H,36,38).
What are the key properties of N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?
N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 616.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-dichloro-6-(morpholin-4-ylmethyl)phenyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 50997743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).