3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

C21H21FN2O3 — CID 78791442

IUPAC3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H21FN2O3/c1-21(14-15-4-2-3-5-18(15)19(25)27-21)20(26)24-12-10-23(11-13-24)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3
InChIKeyATYCKNHITRXOON-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.65
Rot. Bonds2

About 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 78791442) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID78791442
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H21FN2O3/c1-21(14-15-4-2-3-5-18(15)19(25)27-21)20(26)24-12-10-23(11-13-24)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3
InChIKeyATYCKNHITRXOON-UHFFFAOYSA-N
XLogP2.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25465660
(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25342854
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55434967
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55467207
3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55671680
[1-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 108973934
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
[(2S)-2,4-dimethylmorpholin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 95839236
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 78791442) is 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is ATYCKNHITRXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-21(14-15-4-2-3-5-18(15)19(25)27-21)20(26)24-12-10-23(11-13-24)17-8-6-16(22)7-9-17/h2-9H,10-14H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 368.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 78791442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).