21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol

C38H32F2N2O4 — CID 70935696

IUPAC21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)O)cc1
InChIInChI=1S/C38H32F2N2O4/c1-36(43)30-9-7-6-8-26(30)33-28-20-31-32(42(3)38(39,40)41(31)2)21-29(28)35-27(34(33)36)18-19-37(46-35,22-10-14-24(44-4)15-11-22)23-12-16-25(45-5)17-13-23/h6-21,43H,1-5H3
InChIKeyVMAVALVBCHTWGK-UHFFFAOYSA-N
MW618.68 g/mol
LogP7.88
Rot. Bonds4

About 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol

21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol (PubChem CID 70935696) has the molecular formula C38H32F2N2O4 and a molecular weight of 618.68 g/mol. Its IUPAC name is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol.

Molecular Properties

Compound Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol
PubChem CID70935696
Molecular FormulaC38H32F2N2O4
Molecular Weight618.68 g/mol
Exact Mass618.23
IUPAC Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)O)cc1
InChIInChI=1S/C38H32F2N2O4/c1-36(43)30-9-7-6-8-26(30)33-28-20-31-32(42(3)38(39,40)41(31)2)21-29(28)35-27(34(33)36)18-19-37(46-35,22-10-14-24(44-4)15-11-22)23-12-16-25(45-5)17-13-23/h6-21,43H,1-5H3
InChIKeyVMAVALVBCHTWGK-UHFFFAOYSA-N
XLogP7.88
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol?
The IUPAC name of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol (CID 70935696) is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol.
What is the SMILES notation for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol?
The canonical SMILES for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)O)cc1.
What is the InChIKey of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol?
The InChIKey is VMAVALVBCHTWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N2O4/c1-36(43)30-9-7-6-8-26(30)33-28-20-31-32(42(3)38(39,40)41(31)2)21-29(28)35-27(34(33)36)18-19-37(46-35,22-10-14-24(44-4)15-11-22)23-12-16-25(45-5)17-13-23/h6-21,43H,1-5H3.
What are the key properties of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol?
21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol has a molecular weight of 618.68 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,20,22-trimethyl-15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaen-9-ol is sourced from PubChem (CID 70935696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).