7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol

C34H28F2N6O2 — CID 162672582

IUPAC7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol
SMILESOc1c(C(c2ccc(F)cc2)N2CCN(C(c3ccc(F)cc3)c3ccc4cncnc4c3O)CC2)ccc2cncnc12
InChIInChI=1S/C34H28F2N6O2/c35-25-7-1-21(2-8-25)31(27-11-5-23-17-37-19-39-29(23)33(27)43)41-13-15-42(16-14-41)32(22-3-9-26(36)10-4-22)28-12-6-24-18-38-20-40-30(24)34(28)44/h1-12,17-20,31-32,43-44H,13-16H2
InChIKeyRTYBHRAALOEFDW-UHFFFAOYSA-N
MW590.63 g/mol
LogP5.76
Rot. Bonds6

About 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol

7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol (PubChem CID 162672582) has the molecular formula C34H28F2N6O2 and a molecular weight of 590.63 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol.

Molecular Properties

Compound Name7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol
PubChem CID162672582
Molecular FormulaC34H28F2N6O2
Molecular Weight590.63 g/mol
Exact Mass590.22
IUPAC Name7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol
SMILESOc1c(C(c2ccc(F)cc2)N2CCN(C(c3ccc(F)cc3)c3ccc4cncnc4c3O)CC2)ccc2cncnc12
InChIInChI=1S/C34H28F2N6O2/c35-25-7-1-21(2-8-25)31(27-11-5-23-17-37-19-39-29(23)33(27)43)41-13-15-42(16-14-41)32(22-3-9-26(36)10-4-22)28-12-6-24-18-38-20-40-30(24)34(28)44/h1-12,17-20,31-32,43-44H,13-16H2
InChIKeyRTYBHRAALOEFDW-UHFFFAOYSA-N
XLogP5.76
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol with MolForge

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Related Compounds

7-[(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 4984292
7-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 675468
7-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]quinolin-8-ol
CID 28721808
2-tert-butyl-4-[(4-fluorophenyl)-(5-hydroxyisoquinolin-6-yl)methyl]piperazine-1-carboxylic acid
CID 118871106
7-[(R)-(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7122140
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
7-[(4-methylpiperazin-1-yl)-pyrimidin-2-ylmethyl]quinolin-8-ol
CID 53484246
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]phenol
CID 102355502
2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
CID 22648340
7-[(4-methylpiperazin-1-yl)-(3-methyl-2-pyridinyl)methyl]quinolin-8-ol
CID 53484245
6-[(4-fluorophenyl)-piperidin-1-ylmethyl]-2,3-dihydro-1H-inden-5-ol
CID 162643598
2-[(R)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-1-ol
CID 141365807

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol?
The IUPAC name of 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol (CID 162672582) is 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol.
What is the SMILES notation for 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol?
The canonical SMILES for 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol is Oc1c(C(c2ccc(F)cc2)N2CCN(C(c3ccc(F)cc3)c3ccc4cncnc4c3O)CC2)ccc2cncnc12.
What is the InChIKey of 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol?
The InChIKey is RTYBHRAALOEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N6O2/c35-25-7-1-21(2-8-25)31(27-11-5-23-17-37-19-39-29(23)33(27)43)41-13-15-42(16-14-41)32(22-3-9-26(36)10-4-22)28-12-6-24-18-38-20-40-30(24)34(28)44/h1-12,17-20,31-32,43-44H,13-16H2.
What are the key properties of 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol?
7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol has a molecular weight of 590.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)-[4-[(4-fluorophenyl)-(8-hydroxyquinazolin-7-yl)methyl]piperazin-1-yl]methyl]quinazolin-8-ol is sourced from PubChem (CID 162672582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).