3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one

C24H26F2N4O2 — CID 126898052

IUPAC3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(CC4OCCc5ccccc54)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C24H26F2N4O2/c25-23(26)15-30-16-27-21-13-18(5-6-20(21)24(30)31)29-10-8-28(9-11-29)14-22-19-4-2-1-3-17(19)7-12-32-22/h1-6,13,16,22-23H,7-12,14-15H2
InChIKeyILRFRQQNZWAYCK-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.10
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898052) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898052
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(CC4OCCc5ccccc54)CC3)cc2ncn1CC(F)F
InChIInChI=1S/C24H26F2N4O2/c25-23(26)15-30-16-27-21-13-18(5-6-20(21)24(30)31)29-10-8-28(9-11-29)14-22-19-4-2-1-3-17(19)7-12-32-22/h1-6,13,16,22-23H,7-12,14-15H2
InChIKeyILRFRQQNZWAYCK-UHFFFAOYSA-N
XLogP3.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one with MolForge

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898061
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898034
3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-morpholin-4-ylquinazolin-4-one
CID 156756726
3-(2,2-difluoroethyl)-7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131
3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898139
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-(cyclopropylmethyl)-7-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126897874

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one (CID 126898052) is 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(CC4OCCc5ccccc54)CC3)cc2ncn1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is ILRFRQQNZWAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c25-23(26)15-30-16-27-21-13-18(5-6-20(21)24(30)31)29-10-8-28(9-11-29)14-22-19-4-2-1-3-17(19)7-12-32-22/h1-6,13,16,22-23H,7-12,14-15H2.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 440.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).