4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C42H38F2N2O3 — CID 168851488

IUPAC4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C42H38F2N2O3/c1-41(2)37-26-30(44)8-14-34(37)38-33-13-7-29(43)25-36(33)40-35(39(38)41)15-16-42(49-40,27-3-9-31(10-4-27)45-17-21-47-22-18-45)28-5-11-32(12-6-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3
InChIKeySQAUAULRJNSYBA-UHFFFAOYSA-N
MW656.77 g/mol
LogP8.45
Rot. Bonds4

About 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 168851488) has the molecular formula C42H38F2N2O3 and a molecular weight of 656.77 g/mol. Its IUPAC name is 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
PubChem CID168851488
Molecular FormulaC42H38F2N2O3
Molecular Weight656.77 g/mol
Exact Mass656.29
IUPAC Name4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C42H38F2N2O3/c1-41(2)37-26-30(44)8-14-34(37)38-33-13-7-29(43)25-36(33)40-35(39(38)41)15-16-42(49-40,27-3-9-31(10-4-27)45-17-21-47-22-18-45)28-5-11-32(12-6-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3
InChIKeySQAUAULRJNSYBA-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-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine 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

CID 9806148
CID 9806148
CID 134222134
CID 134222134
CID 163645399
CID 163645399
CID 163664963
CID 163664963
CID 11192515
CID 11192515
CID 11296083
CID 11296083
CID 12069660
CID 12069660
CID 12070131
CID 12070131
CID 12081011
CID 12081011
CID 12081012
CID 12081012
CID 12081013
CID 12081013
CID 12081014
CID 12081014

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 168851488) is 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CC1(C)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(N3CCOCC3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The InChIKey is SQAUAULRJNSYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N2O3/c1-41(2)37-26-30(44)8-14-34(37)38-33-13-7-29(43)25-36(33)40-35(39(38)41)15-16-42(49-40,27-3-9-31(10-4-27)45-17-21-47-22-18-45)28-5-11-32(12-6-28)46-19-23-48-24-20-46/h3-16,25-26H,17-24H2,1-2H3.
What are the key properties of 4-[4-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
4-[4-[10,18-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(13),9,11,15(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-[10,18-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(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 168851488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).