(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one

C22H18F2N4O — CID 88584810

IUPAC(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
SMILESCC1=N/N2C(=O)C=C(c3ccc(N)cc3)NC2/C=C(c2ccc(F)cc2F)/C=C\1
InChIInChI=1S/C22H18F2N4O/c1-13-2-3-15(18-9-6-16(23)11-19(18)24)10-21-26-20(12-22(29)28(21)27-13)14-4-7-17(25)8-5-14/h2-12,21,26H,25H2,1H3/b3-2-,15-10+,27-13-
InChIKeyXTBJUGYITGBRIC-BWHONDDJSA-N
MW392.41 g/mol
LogP3.68
Rot. Bonds2

About (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one

(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one (PubChem CID 88584810) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one.

Molecular Properties

Compound Name(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
PubChem CID88584810
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
SMILESCC1=N/N2C(=O)C=C(c3ccc(N)cc3)NC2/C=C(c2ccc(F)cc2F)/C=C\1
InChIInChI=1S/C22H18F2N4O/c1-13-2-3-15(18-9-6-16(23)11-19(18)24)10-21-26-20(12-22(29)28(21)27-13)14-4-7-17(25)8-5-14/h2-12,21,26H,25H2,1H3/b3-2-,15-10+,27-13-
InChIKeyXTBJUGYITGBRIC-BWHONDDJSA-N
XLogP3.68
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The IUPAC name of (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one (CID 88584810) is (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one.
What is the SMILES notation for (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The canonical SMILES for (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one is CC1=N/N2C(=O)C=C(c3ccc(N)cc3)NC2/C=C(c2ccc(F)cc2F)/C=C\1.
What is the InChIKey of (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The InChIKey is XTBJUGYITGBRIC-BWHONDDJSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-13-2-3-15(18-9-6-16(23)11-19(18)24)10-21-26-20(12-22(29)28(21)27-13)14-4-7-17(25)8-5-14/h2-12,21,26H,25H2,1H3/b3-2-,15-10+,27-13-.
What are the key properties of (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
(6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one has a molecular weight of 392.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8Z,10E)-2-(4-aminophenyl)-10-(2,4-difluorophenyl)-7-methyl-1,11a-dihydropyrimido[1,2-b]diazocin-4-one is sourced from PubChem (CID 88584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).