4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

C34H32F2N2O2 — CID 21305844

IUPAC4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
SMILESFc1cc(F)cc([C@]2(c3ccc(N4CCCCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c1
InChIInChI=1S/C34H32F2N2O2/c35-26-20-25(21-27(36)22-26)34(24-8-10-28(11-9-24)37-14-4-1-5-15-37)13-12-31-29-6-2-3-7-30(29)32(23-33(31)40-34)38-16-18-39-19-17-38/h2-3,6-13,20-23H,1,4-5,14-19H2/t34-/m1/s1
InChIKeyCRDQVQWUHPXYBJ-UUWRZZSWSA-N
MW538.64 g/mol
LogP7.29
Rot. Bonds4

About 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine

4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (PubChem CID 21305844) has the molecular formula C34H32F2N2O2 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
PubChem CID21305844
Molecular FormulaC34H32F2N2O2
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
SMILESFc1cc(F)cc([C@]2(c3ccc(N4CCCCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c1
InChIInChI=1S/C34H32F2N2O2/c35-26-20-25(21-27(36)22-26)34(24-8-10-28(11-9-24)37-14-4-1-5-15-37)13-12-31-29-6-2-3-7-30(29)32(23-33(31)40-34)38-16-18-39-19-17-38/h2-3,6-13,20-23H,1,4-5,14-19H2/t34-/m1/s1
InChIKeyCRDQVQWUHPXYBJ-UUWRZZSWSA-N
XLogP7.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine (CID 21305844) is 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is Fc1cc(F)cc([C@]2(c3ccc(N4CCCCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c1.
What is the InChIKey of 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
The InChIKey is CRDQVQWUHPXYBJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H32F2N2O2/c35-26-20-25(21-27(36)22-26)34(24-8-10-28(11-9-24)37-14-4-1-5-15-37)13-12-31-29-6-2-3-7-30(29)32(23-33(31)40-34)38-16-18-39-19-17-38/h2-3,6-13,20-23H,1,4-5,14-19H2/t34-/m1/s1.
What are the key properties of 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine?
4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine has a molecular weight of 538.64 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3,5-difluorophenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 21305844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).