1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one

C20H21FN4O — CID 178156444

IUPAC1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(=O)CC3)N2N=CCC1
InChIInChI=1S/C20H21FN4O/c1-14-3-2-10-22-25-19(24-11-8-17(26)9-12-24)13-18(23-20(14)25)15-4-6-16(21)7-5-15/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeySAAAWQYNVPQIKG-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.45
Rot. Bonds2

About 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one

1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one (PubChem CID 178156444) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one
PubChem CID178156444
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one
SMILESCC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(=O)CC3)N2N=CCC1
InChIInChI=1S/C20H21FN4O/c1-14-3-2-10-22-25-19(24-11-8-17(26)9-12-24)13-18(23-20(14)25)15-4-6-16(21)7-5-15/h4-7,10,13H,2-3,8-9,11-12H2,1H3
InChIKeySAAAWQYNVPQIKG-UHFFFAOYSA-N
XLogP3.45
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one (CID 178156444) is 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one is CC1=C2N=C(c3ccc(F)cc3)C=C(N3CCC(=O)CC3)N2N=CCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one?
The InChIKey is SAAAWQYNVPQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-14-3-2-10-22-25-19(24-11-8-17(26)9-12-24)13-18(23-20(14)25)15-4-6-16(21)7-5-15/h4-7,10,13H,2-3,8-9,11-12H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one?
1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one has a molecular weight of 352.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-10-methyl-8,9-dihydropyrimido[1,2-b]diazepin-4-yl]piperidin-4-one is sourced from PubChem (CID 178156444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).