2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane

C23H31FN4 — CID 178156456

IUPAC2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(C)C3)N2N=CCC1.CCC
InChIInChI=1S/C20H23FN4.C3H8/c1-14-9-11-24(13-14)19-12-18(16-5-7-17(21)8-6-16)23-20-15(2)4-3-10-22-25(19)20;1-3-2/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3;3H2,1-2H3
InChIKeyAKKPYEGPIBJYQK-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.54
Rot. Bonds2

About 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane

2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane (PubChem CID 178156456) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane
PubChem CID178156456
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(C)C3)N2N=CCC1.CCC
InChIInChI=1S/C20H23FN4.C3H8/c1-14-9-11-24(13-14)19-12-18(16-5-7-17(21)8-6-16)23-20-15(2)4-3-10-22-25(19)20;1-3-2/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3;3H2,1-2H3
InChIKeyAKKPYEGPIBJYQK-UHFFFAOYSA-N
XLogP5.54
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-Chloro-1-ethyl-6-(2-fluorophenyl)-2,4-dihydroimidazo[4,5-g][2,3]benzodiazepine
CID 150844643
1-[9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaen-11-yl]-N,N-dimethylpiperidin-4-amine
CID 178156430
2-(4-Fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine
CID 178156451
1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]pyrrolidin-3-amine
CID 178156462
11-Cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156473
9-(4-Fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156632
(2Z)-2-[1-(2-fluorophenyl)prop-2-enylidene]-1-methyl-4-(3-pyrrolidin-1-ylpropyl)pyrimidine
CID 145043824
2-(4-Fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine
CID 178156457
11-(4-Ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156591
ethane;(2Z)-2-[1-(2-fluorophenyl)prop-2-enylidene]-1-methyl-4-(3-pyrrolidin-1-ylpropyl)pyrimidine
CID 145043823
11-(4-Ethyl-2-methylpiperazin-1-yl)-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene;molecular hydrogen
CID 178156590

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane?
The IUPAC name of 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane (CID 178156456) is 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane.
What is the SMILES notation for 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane?
The canonical SMILES for 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane is CC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(C)C3)N2N=CCC1.CCC.
What is the InChIKey of 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane?
The InChIKey is AKKPYEGPIBJYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4.C3H8/c1-14-9-11-24(13-14)19-12-18(16-5-7-17(21)8-6-16)23-20-15(2)4-3-10-22-25(19)20;1-3-2/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane?
2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane has a molecular weight of 382.53 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-10-methyl-4-(3-methylpyrrolidin-1-yl)-8,9-dihydropyrimido[1,2-b]diazepine;propane is sourced from PubChem (CID 178156456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).