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

C21H21ClN2O3 — CID 25342854

IUPAC(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESC[C@]1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H21ClN2O3/c1-21(14-15-5-2-3-8-18(15)19(25)27-21)20(26)24-11-9-23(10-12-24)17-7-4-6-16(22)13-17/h2-8,13H,9-12,14H2,1H3/t21-/m1/s1
InChIKeyCRYFZCSBBRHXAD-OAQYLSRUSA-N
MW384.86 g/mol
LogP3.16
Rot. Bonds2

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

(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 25342854) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID25342854
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESC[C@]1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H21ClN2O3/c1-21(14-15-5-2-3-8-18(15)19(25)27-21)20(26)24-11-9-23(10-12-24)17-7-4-6-16(22)13-17/h2-8,13H,9-12,14H2,1H3/t21-/m1/s1
InChIKeyCRYFZCSBBRHXAD-OAQYLSRUSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 25342854) is (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is C[C@]1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is CRYFZCSBBRHXAD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-21(14-15-5-2-3-8-18(15)19(25)27-21)20(26)24-11-9-23(10-12-24)17-7-4-6-16(22)13-17/h2-8,13H,9-12,14H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 384.86 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 25342854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).