1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one

C25H22FN5O2 — CID 11965442

IUPAC1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one
SMILESCc1ccc(N2CCCN(c3ccc(F)cc3)C2=O)cc1Nc1ncc(-c2ccncc2)o1
InChIInChI=1S/C25H22FN5O2/c1-17-3-6-21(31-14-2-13-30(25(31)32)20-7-4-19(26)5-8-20)15-22(17)29-24-28-16-23(33-24)18-9-11-27-12-10-18/h3-12,15-16H,2,13-14H2,1H3,(H,28,29)
InChIKeyNVGBVVOZRQTNAP-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.76
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one

1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one (PubChem CID 11965442) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one
PubChem CID11965442
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one
SMILESCc1ccc(N2CCCN(c3ccc(F)cc3)C2=O)cc1Nc1ncc(-c2ccncc2)o1
InChIInChI=1S/C25H22FN5O2/c1-17-3-6-21(31-14-2-13-30(25(31)32)20-7-4-19(26)5-8-20)15-22(17)29-24-28-16-23(33-24)18-9-11-27-12-10-18/h3-12,15-16H,2,13-14H2,1H3,(H,28,29)
InChIKeyNVGBVVOZRQTNAP-UHFFFAOYSA-N
XLogP5.76
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one (CID 11965442) is 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one is Cc1ccc(N2CCCN(c3ccc(F)cc3)C2=O)cc1Nc1ncc(-c2ccncc2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one?
The InChIKey is NVGBVVOZRQTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-17-3-6-21(31-14-2-13-30(25(31)32)20-7-4-19(26)5-8-20)15-22(17)29-24-28-16-23(33-24)18-9-11-27-12-10-18/h3-12,15-16H,2,13-14H2,1H3,(H,28,29).
What are the key properties of 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one?
1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one has a molecular weight of 443.48 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 11965442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).