N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide

C30H25Cl2FN6O4 — CID 54755647

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)cc(C)n2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O4/c1-4-42-23-11-17(31)10-21(32)25(23)26-19-7-5-6-8-22(19)37-29(41)27(38-26)39-28(40)20-12-18(33)13-34-30(20)43-14-24-35-15(2)9-16(3)36-24/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyZBWUCCQERMKJCQ-UHFFFAOYSA-N
MW623.47 g/mol
LogP5.46
Rot. Bonds8

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide (PubChem CID 54755647) has the molecular formula C30H25Cl2FN6O4 and a molecular weight of 623.47 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide
PubChem CID54755647
Molecular FormulaC30H25Cl2FN6O4
Molecular Weight623.47 g/mol
Exact Mass622.13
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)cc(C)n2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O4/c1-4-42-23-11-17(31)10-21(32)25(23)26-19-7-5-6-8-22(19)37-29(41)27(38-26)39-28(40)20-12-18(33)13-34-30(20)43-14-24-35-15(2)9-16(3)36-24/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyZBWUCCQERMKJCQ-UHFFFAOYSA-N
XLogP5.46
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide with MolForge

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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]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide (CID 54755647) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)cc(C)n2)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]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?
The InChIKey is ZBWUCCQERMKJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O4/c1-4-42-23-11-17(31)10-21(32)25(23)26-19-7-5-6-8-22(19)37-29(41)27(38-26)39-28(40)20-12-18(33)13-34-30(20)43-14-24-35-15(2)9-16(3)36-24/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide has a molecular weight of 623.47 g/mol, XLogP of 5.46, 8 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-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(4,6-dimethylpyrimidin-2-yl)methoxy]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 54755647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).