9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

C20H20F4N6O3 — CID 118745312

IUPAC9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H19FN6O.C2HF3O2/c19-15-4-2-14(3-5-15)9-23-6-1-7-25-17(11-23)22-16(8-18(25)26)10-24-13-20-12-21-24;3-2(4,5)1(6)7/h2-5,8,12-13H,1,6-7,9-11H2;(H,6,7)
InChIKeyHFCVHIGCFUDTSX-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.06
Rot. Bonds4

About 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118745312) has the molecular formula C20H20F4N6O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID118745312
Molecular FormulaC20H20F4N6O3
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C18H19FN6O.C2HF3O2/c19-15-4-2-14(3-5-15)9-23-6-1-7-25-17(11-23)22-16(8-18(25)26)10-24-13-20-12-21-24;3-2(4,5)1(6)7/h2-5,8,12-13H,1,6-7,9-11H2;(H,6,7)
InChIKeyHFCVHIGCFUDTSX-UHFFFAOYSA-N
XLogP2.06
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382266
9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382269
8-[2-(1-hydroxycyclobutyl)acetyl]-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 155870088
7-[(5-methylthiophen-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155848406
5-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1,2-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171687942
8-(4-methylcyclohexanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131691757
8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131697080
N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155846848
2-cyclopropyl-N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155868565
7-(pyridin-2-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746706
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (CID 118745312) is 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is HFCVHIGCFUDTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O.C2HF3O2/c19-15-4-2-14(3-5-15)9-23-6-1-7-25-17(11-23)22-16(8-18(25)26)10-24-13-20-12-21-24;3-2(4,5)1(6)7/h2-5,8,12-13H,1,6-7,9-11H2;(H,6,7).
What are the key properties of 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).