4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C42H38F2N2O3 — CID 168851464

IUPAC4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCC1(C)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C42H38F2N2O3/c1-41(2)38-35(25-29(43)26-36(38)44)37-32-5-3-4-6-33(32)40-34(39(37)41)15-16-42(49-40,27-7-11-30(12-8-27)45-17-21-47-22-18-45)28-9-13-31(14-10-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3
InChIKeyJYUJRJQOEOBPJY-UHFFFAOYSA-N
MW656.77 g/mol
LogP8.45
Rot. Bonds4

About 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 168851464) has the molecular formula C42H38F2N2O3 and a molecular weight of 656.77 g/mol. Its IUPAC name is 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
PubChem CID168851464
Molecular FormulaC42H38F2N2O3
Molecular Weight656.77 g/mol
Exact Mass656.29
IUPAC Name4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCC1(C)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C42H38F2N2O3/c1-41(2)38-35(25-29(43)26-36(38)44)37-32-5-3-4-6-33(32)40-34(39(37)41)15-16-42(49-40,27-7-11-30(12-8-27)45-17-21-47-22-18-45)28-9-13-31(14-10-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3
InChIKeyJYUJRJQOEOBPJY-UHFFFAOYSA-N
XLogP8.45
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 168851464) is 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CC1(C)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The InChIKey is JYUJRJQOEOBPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N2O3/c1-41(2)38-35(25-29(43)26-36(38)44)37-32-5-3-4-6-33(32)40-34(39(37)41)15-16-42(49-40,27-7-11-30(12-8-27)45-17-21-47-22-18-45)28-9-13-31(14-10-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3.
What are the key properties of 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 656.77 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 168851464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).