N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide

C21H30F2N4O3 — CID 162808112

IUPACN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
SMILESCCCNC(=O)NC1CCCC(C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1
InChIInChI=1S/C21H30F2N4O3/c1-3-7-24-21(30)26-18-6-4-5-15(10-19(28)27(2)13-18)20(29)25-12-14-8-16(22)11-17(23)9-14/h8-9,11,15,18H,3-7,10,12-13H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyGZTFABBLWIGZKJ-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.31
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide (PubChem CID 162808112) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
PubChem CID162808112
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
SMILESCCCNC(=O)NC1CCCC(C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1
InChIInChI=1S/C21H30F2N4O3/c1-3-7-24-21(30)26-18-6-4-5-15(10-19(28)27(2)13-18)20(29)25-12-14-8-16(22)11-17(23)9-14/h8-9,11,15,18H,3-7,10,12-13H2,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyGZTFABBLWIGZKJ-UHFFFAOYSA-N
XLogP2.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide (CID 162808112) is N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide is CCCNC(=O)NC1CCCC(C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide?
The InChIKey is GZTFABBLWIGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-3-7-24-21(30)26-18-6-4-5-15(10-19(28)27(2)13-18)20(29)25-12-14-8-16(22)11-17(23)9-14/h8-9,11,15,18H,3-7,10,12-13H2,1-2H3,(H,25,29)(H2,24,26,30).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide is sourced from PubChem (CID 162808112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).