N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide

C27H24FN3O4 — CID 37443338

IUPACN-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
SMILESO=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C27H24FN3O4/c28-21-7-9-22(10-8-21)29-27(34)31-14-12-30(13-15-31)25(32)19-6-11-23-20(16-19)17-24(35-26(23)33)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,34)/t24-/m1/s1
InChIKeyVBLGBBOJPJKNCU-XMMPIXPASA-N
MW473.50 g/mol
LogP4.27
Rot. Bonds3

About N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide (PubChem CID 37443338) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
PubChem CID37443338
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC NameN-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
SMILESO=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C27H24FN3O4/c28-21-7-9-22(10-8-21)29-27(34)31-14-12-30(13-15-31)25(32)19-6-11-23-20(16-19)17-24(35-26(23)33)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,34)/t24-/m1/s1
InChIKeyVBLGBBOJPJKNCU-XMMPIXPASA-N
XLogP4.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide (CID 37443338) is N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide is O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide?
The InChIKey is VBLGBBOJPJKNCU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24FN3O4/c28-21-7-9-22(10-8-21)29-27(34)31-14-12-30(13-15-31)25(32)19-6-11-23-20(16-19)17-24(35-26(23)33)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,34)/t24-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 37443338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).