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

C21H22FN3O2 — CID 46040599

IUPACN-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3ccc(F)cc3)C2=O)c1)C1CC1
InChIInChI=1S/C21H22FN3O2/c22-17-9-5-15(6-10-17)14-24-11-2-12-25(21(24)27)19-4-1-3-18(13-19)23-20(26)16-7-8-16/h1,3-6,9-10,13,16H,2,7-8,11-12,14H2,(H,23,26)
InChIKeyQOKXKMBAUBIGQX-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.01
Rot. Bonds5

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

N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide (PubChem CID 46040599) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
PubChem CID46040599
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3ccc(F)cc3)C2=O)c1)C1CC1
InChIInChI=1S/C21H22FN3O2/c22-17-9-5-15(6-10-17)14-24-11-2-12-25(21(24)27)19-4-1-3-18(13-19)23-20(26)16-7-8-16/h1,3-6,9-10,13,16H,2,7-8,11-12,14H2,(H,23,26)
InChIKeyQOKXKMBAUBIGQX-UHFFFAOYSA-N
XLogP4.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide (CID 46040599) is N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(N2CCCN(Cc3ccc(F)cc3)C2=O)c1)C1CC1.
What is the InChIKey of N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is QOKXKMBAUBIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-9-5-15(6-10-17)14-24-11-2-12-25(21(24)27)19-4-1-3-18(13-19)23-20(26)16-7-8-16/h1,3-6,9-10,13,16H,2,7-8,11-12,14H2,(H,23,26).
What are the key properties of N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide?
N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 367.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46040599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).