N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide

C21H32FN3O2 — CID 56873984

IUPACN,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C21H32FN3O2/c1-5-24(6-2)21(27)15-23-12-11-20(26)25(19(14-23)16(3)4)13-17-7-9-18(22)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3
InChIKeyVCQGBLQMRRJHCF-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.75
Rot. Bonds7

About N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide (PubChem CID 56873984) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
PubChem CID56873984
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC NameN,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C21H32FN3O2/c1-5-24(6-2)21(27)15-23-12-11-20(26)25(19(14-23)16(3)4)13-17-7-9-18(22)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3
InChIKeyVCQGBLQMRRJHCF-UHFFFAOYSA-N
XLogP2.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide (CID 56873984) is N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
The InChIKey is VCQGBLQMRRJHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-5-24(6-2)21(27)15-23-12-11-20(26)25(19(14-23)16(3)4)13-17-7-9-18(22)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3.
What are the key properties of N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide has a molecular weight of 377.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 56873984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).