4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide

C17H14Cl2F2N4O2 — CID 118068211

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCCN(c2c(Cl)cncc2Cl)C(=O)C1
InChIInChI=1S/C17H14Cl2F2N4O2/c18-11-7-22-8-12(19)16(11)25-5-1-4-24(9-15(25)26)17(27)23-10-2-3-13(20)14(21)6-10/h2-3,6-8H,1,4-5,9H2,(H,23,27)
InChIKeyMXOMXLAPDGFRLK-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.94
Rot. Bonds2

About 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide

4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 118068211) has the molecular formula C17H14Cl2F2N4O2 and a molecular weight of 415.23 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID118068211
Molecular FormulaC17H14Cl2F2N4O2
Molecular Weight415.23 g/mol
Exact Mass414.05
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCCN(c2c(Cl)cncc2Cl)C(=O)C1
InChIInChI=1S/C17H14Cl2F2N4O2/c18-11-7-22-8-12(19)16(11)25-5-1-4-24(9-15(25)26)17(27)23-10-2-3-13(20)14(21)6-10/h2-3,6-8H,1,4-5,9H2,(H,23,27)
InChIKeyMXOMXLAPDGFRLK-UHFFFAOYSA-N
XLogP3.94
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
(6R)-3-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 130410453
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
CID 118068251
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide (CID 118068211) is 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCCN(c2c(Cl)cncc2Cl)C(=O)C1.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is MXOMXLAPDGFRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O2/c18-11-7-22-8-12(19)16(11)25-5-1-4-24(9-15(25)26)17(27)23-10-2-3-13(20)14(21)6-10/h2-3,6-8H,1,4-5,9H2,(H,23,27).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide?
4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 415.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).