2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide

C20H27ClFN3O2 — CID 6624488

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-18-12-16(22)9-8-15(18)13-24-10-5-11-25(20(24)27)14-19(26)23-17-6-3-1-2-4-7-17/h8-9,12,17H,1-7,10-11,13-14H2,(H,23,26)
InChIKeyMYBDPBHYUYYLST-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide

2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide (PubChem CID 6624488) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide
PubChem CID6624488
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-18-12-16(22)9-8-15(18)13-24-10-5-11-25(20(24)27)14-19(26)23-17-6-3-1-2-4-7-17/h8-9,12,17H,1-7,10-11,13-14H2,(H,23,26)
InChIKeyMYBDPBHYUYYLST-UHFFFAOYSA-N
XLogP3.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide (CID 6624488) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide is O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide?
The InChIKey is MYBDPBHYUYYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c21-18-12-16(22)9-8-15(18)13-24-10-5-11-25(20(24)27)14-19(26)23-17-6-3-1-2-4-7-17/h8-9,12,17H,1-7,10-11,13-14H2,(H,23,26).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide has a molecular weight of 395.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 6624488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).