2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine

C23H29FN4 — CID 178156451

IUPAC2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(C3CCN(C(C)C)CC3)N2N=CCC1
InChIInChI=1S/C23H29FN4/c1-16(2)27-13-10-19(11-14-27)22-15-21(18-6-8-20(24)9-7-18)26-23-17(3)5-4-12-25-28(22)23/h6-9,12,15-16,19H,4-5,10-11,13-14H2,1-3H3
InChIKeyIHSBPPXMSOPFDT-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.95
Rot. Bonds3

About 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine

2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine (PubChem CID 178156451) has the molecular formula C23H29FN4 and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine
PubChem CID178156451
Molecular FormulaC23H29FN4
Molecular Weight380.51 g/mol
Exact Mass380.24
IUPAC Name2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(C3CCN(C(C)C)CC3)N2N=CCC1
InChIInChI=1S/C23H29FN4/c1-16(2)27-13-10-19(11-14-27)22-15-21(18-6-8-20(24)9-7-18)26-23-17(3)5-4-12-25-28(22)23/h6-9,12,15-16,19H,4-5,10-11,13-14H2,1-3H3
InChIKeyIHSBPPXMSOPFDT-UHFFFAOYSA-N
XLogP4.95
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.95
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
2-Chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine
CID 163584384
1-[2-[2-(4-Fluorophenyl)prop-2-enyl]-3-methylidene-5-propan-2-yliminopyridazin-4-ylidene]ethanamine
CID 173929728
(Z)-N-[4-(4-fluorophenyl)-2-methylidene-6-piperazin-1-ylpyrimidin-1-yl]pentan-1-imine
CID 178156374
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
1-[2-(4-Fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one
CID 178156444
11-Cyclohexyl-9-(4-fluorophenyl)-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156473
1-[3-[(Z)-butylideneamino]-6-(4-fluorophenyl)-2-methylidenepyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 178156498
9-(4-Fluorophenyl)-11-piperidin-1-yl-1,2,8-triazabicyclo[5.4.0]undeca-2,5,6,8,10-pentaene
CID 178156632
N'-ethyl-N'-[(Z,4E)-4-(4-fluorophenyl)-1-(methylideneamino)-4-[(2-methylpiperidin-1-yl)methylimino]but-1-enyl]-N,N-dimethylethane-1,2-diamine
CID 142990804
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine?
The IUPAC name of 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine (CID 178156451) is 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine?
The canonical SMILES for 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine is CC1=C2N=C(c3ccc(F)cc3)C=C(C3CCN(C(C)C)CC3)N2N=CCC1.
What is the InChIKey of 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine?
The InChIKey is IHSBPPXMSOPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4/c1-16(2)27-13-10-19(11-14-27)22-15-21(18-6-8-20(24)9-7-18)26-23-17(3)5-4-12-25-28(22)23/h6-9,12,15-16,19H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine?
2-(4-fluorophenyl)-10-methyl-4-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine has a molecular weight of 380.51 g/mol, XLogP of 4.95, 3 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-(1-propan-2-ylpiperidin-4-yl)-8,9-dihydropyrimido[1,2-b]diazepine is sourced from PubChem (CID 178156451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).