4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one

C31H28N2O2 — CID 3331670

IUPAC4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
SMILESO=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3ccccc3c2o1
InChIInChI=1S/C31H28N2O2/c34-29-21-26(28-16-15-23-9-7-8-14-27(23)31(28)35-29)22-32-17-19-33(20-18-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,30H,17-20,22H2
InChIKeyBMBIOPDCBXZFME-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.85
Rot. Bonds5

About 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one

4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one (PubChem CID 3331670) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
PubChem CID3331670
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
SMILESO=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3ccccc3c2o1
InChIInChI=1S/C31H28N2O2/c34-29-21-26(28-16-15-23-9-7-8-14-27(23)31(28)35-29)22-32-17-19-33(20-18-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,30H,17-20,22H2
InChIKeyBMBIOPDCBXZFME-UHFFFAOYSA-N
XLogP5.85
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
4-[(4-phenylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3784957
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-(4-benzylpiperazin-1-yl)benzo[h]chromen-2-one
CID 155532553
3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
CID 2129253
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol
CID 2419105
4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
CID 167821157
1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
CID 38813999
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one (CID 3331670) is 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one is O=c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one?
The InChIKey is BMBIOPDCBXZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c34-29-21-26(28-16-15-23-9-7-8-14-27(23)31(28)35-29)22-32-17-19-33(20-18-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,30H,17-20,22H2.
What are the key properties of 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one?
4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one has a molecular weight of 460.58 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one is sourced from PubChem (CID 3331670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).