1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one

C25H28FN3O4 — CID 50814335

IUPAC1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C(c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H28FN3O4/c26-21-6-1-4-19(16-21)18-28-10-3-11-29(24(28)31)22-7-2-5-20(17-22)23(30)27-12-8-25(9-13-27)32-14-15-33-25/h1-2,4-7,16-17H,3,8-15,18H2
InChIKeyTWJXPQAKKFSDHD-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.64
Rot. Bonds4

About 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one

1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one (PubChem CID 50814335) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one
PubChem CID50814335
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one
SMILESO=C(c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H28FN3O4/c26-21-6-1-4-19(16-21)18-28-10-3-11-29(24(28)31)22-7-2-5-20(17-22)23(30)27-12-8-25(9-13-27)32-14-15-33-25/h1-2,4-7,16-17H,3,8-15,18H2
InChIKeyTWJXPQAKKFSDHD-UHFFFAOYSA-N
XLogP3.64
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814385
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
N-(3-chlorophenyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814161
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93040104
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 93040103
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814259
N-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814193
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide
CID 46040658
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3-fluorobenzoyl)piperidin-4-yl]methanone
CID 113005055
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-benzyl-3-[3-(2,3-dihydroindole-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814325

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one (CID 50814335) is 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one is O=C(c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one?
The InChIKey is TWJXPQAKKFSDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-21-6-1-4-19(16-21)18-28-10-3-11-29(24(28)31)22-7-2-5-20(17-22)23(30)27-12-8-25(9-13-27)32-14-15-33-25/h1-2,4-7,16-17H,3,8-15,18H2.
What are the key properties of 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one?
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one has a molecular weight of 453.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 50814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).