(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

C33H31FN4O2 — CID 98404370

IUPAC(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H31FN4O2/c34-27-14-10-25(11-15-27)23-38-31(29-8-4-5-9-30(29)33(38)40)35-28-16-12-26(13-17-28)32(39)37-20-18-36(19-21-37)22-24-6-2-1-3-7-24/h1-17,31,35H,18-23H2/t31-/m1/s1
InChIKeyIIPWSOPXQOFRNC-WJOKGBTCSA-N
MW534.64 g/mol
LogP5.55
Rot. Bonds7

About (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 98404370) has the molecular formula C33H31FN4O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID98404370
Molecular FormulaC33H31FN4O2
Molecular Weight534.64 g/mol
Exact Mass534.24
IUPAC Name(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H31FN4O2/c34-27-14-10-25(11-15-27)23-38-31(29-8-4-5-9-30(29)33(38)40)35-28-16-12-26(13-17-28)32(39)37-20-18-36(19-21-37)22-24-6-2-1-3-7-24/h1-17,31,35H,18-23H2/t31-/m1/s1
InChIKeyIIPWSOPXQOFRNC-WJOKGBTCSA-N
XLogP5.55
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
N-(2-fluorophenyl)-4-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765834
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
CID 20866638
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (CID 98404370) is (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is O=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is IIPWSOPXQOFRNC-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31FN4O2/c34-27-14-10-25(11-15-27)23-38-31(29-8-4-5-9-30(29)33(38)40)35-28-16-12-26(13-17-28)32(39)37-20-18-36(19-21-37)22-24-6-2-1-3-7-24/h1-17,31,35H,18-23H2/t31-/m1/s1.
What are the key properties of (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 534.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 98404370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).