4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one

C20H17FN2O3 — CID 15998668

IUPAC4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one
SMILESO=C(c1coc(=O)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17FN2O3/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19(24)16-13-26-20(25)15-6-2-1-5-14(15)16/h1-8,13H,9-12H2
InChIKeyLHBDLMPGLSNPPF-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.89
Rot. Bonds2

About 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one (PubChem CID 15998668) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one
PubChem CID15998668
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one
SMILESO=C(c1coc(=O)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17FN2O3/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19(24)16-13-26-20(25)15-6-2-1-5-14(15)16/h1-8,13H,9-12H2
InChIKeyLHBDLMPGLSNPPF-UHFFFAOYSA-N
XLogP2.89
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 5240843
1-Phenyl-4-{3-[(2,2,3,3-tetrafluoropropoxy)methyl]benzoyl}piperazine
CID 2165934
N-(4-fluorophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 3245123
N-(4-bromophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 4604212
Ethyl 2-[(4-acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]benzoate
CID 145967243
Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
Methyl 2-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 3613856
ethyl 2-(5-anilino-2-oxo-1H-pyridin-3-yl)benzoate
CID 156717192
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
CID 2997723
(3,4-Difluorophenyl)methyl 2-(4-methylphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031170
ethyl 4-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]benzoate
CID 935465
4-[(4-benzylpiperazin-1-yl)carbonyl]-1H-isochromen-1-one
CID 3236985

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one (CID 15998668) is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one is O=C(c1coc(=O)c2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one?
The InChIKey is LHBDLMPGLSNPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19(24)16-13-26-20(25)15-6-2-1-5-14(15)16/h1-8,13H,9-12H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one?
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one has a molecular weight of 352.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]isochromen-1-one is sourced from PubChem (CID 15998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).