N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide

C19H26FN5O2 — CID 78894118

IUPACN-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C19H26FN5O2/c1-3-24(4-2)18(26)14-23-8-5-9-25(11-10-23)19(27)22-17-7-6-16(20)12-15(17)13-21/h6-7,12H,3-5,8-11,14H2,1-2H3,(H,22,27)
InChIKeyIXSDLJKNSZBWDT-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.11
Rot. Bonds5

About N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide

N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide (PubChem CID 78894118) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide
PubChem CID78894118
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC NameN-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C19H26FN5O2/c1-3-24(4-2)18(26)14-23-8-5-9-25(11-10-23)19(27)22-17-7-6-16(20)12-15(17)13-21/h6-7,12H,3-5,8-11,14H2,1-2H3,(H,22,27)
InChIKeyIXSDLJKNSZBWDT-UHFFFAOYSA-N
XLogP2.11
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide (CID 78894118) is N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc(F)cc2C#N)CC1.
What is the InChIKey of N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IXSDLJKNSZBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-3-24(4-2)18(26)14-23-8-5-9-25(11-10-23)19(27)22-17-7-6-16(20)12-15(17)13-21/h6-7,12H,3-5,8-11,14H2,1-2H3,(H,22,27).
What are the key properties of N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide?
N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-fluorophenyl)-4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78894118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).