N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide

C20H22Cl2FN3O — CID 10136244

IUPACN-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)N1CCNCCC1c1ccc(F)cc1
InChIInChI=1S/C20H22Cl2FN3O/c1-25(13-14-10-16(21)12-17(22)11-14)20(27)26-9-8-24-7-6-19(26)15-2-4-18(23)5-3-15/h2-5,10-12,19,24H,6-9,13H2,1H3
InChIKeyPXTOAHCUYICMJQ-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.72
Rot. Bonds3

About N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide

N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 10136244) has the molecular formula C20H22Cl2FN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide
PubChem CID10136244
Molecular FormulaC20H22Cl2FN3O
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)N1CCNCCC1c1ccc(F)cc1
InChIInChI=1S/C20H22Cl2FN3O/c1-25(13-14-10-16(21)12-17(22)11-14)20(27)26-9-8-24-7-6-19(26)15-2-4-18(23)5-3-15/h2-5,10-12,19,24H,6-9,13H2,1H3
InChIKeyPXTOAHCUYICMJQ-UHFFFAOYSA-N
XLogP4.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide (CID 10136244) is N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide is CN(Cc1cc(Cl)cc(Cl)c1)C(=O)N1CCNCCC1c1ccc(F)cc1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is PXTOAHCUYICMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O/c1-25(13-14-10-16(21)12-17(22)11-14)20(27)26-9-8-24-7-6-19(26)15-2-4-18(23)5-3-15/h2-5,10-12,19,24H,6-9,13H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide?
N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-7-(4-fluorophenyl)-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 10136244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).