4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

C37H32F2N4O4 — CID 169290819

IUPAC4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCOCC2)cc1)(c1nc(F)nc(F)n1)O3
InChIInChI=1S/C37H32F2N4O4/c1-36(2)27-8-6-5-7-23(27)30-25-19-28(44-3)29(45-4)20-26(25)32-24(31(30)36)13-14-37(47-32,33-40-34(38)42-35(39)41-33)21-9-11-22(12-10-21)43-15-17-46-18-16-43/h5-14,19-20H,15-18H2,1-4H3
InChIKeyYVIQHJYBDOSCFZ-UHFFFAOYSA-N
MW634.68 g/mol
LogP6.81
Rot. Bonds5

About 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (PubChem CID 169290819) has the molecular formula C37H32F2N4O4 and a molecular weight of 634.68 g/mol. Its IUPAC name is 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
PubChem CID169290819
Molecular FormulaC37H32F2N4O4
Molecular Weight634.68 g/mol
Exact Mass634.24
IUPAC Name4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCOCC2)cc1)(c1nc(F)nc(F)n1)O3
InChIInChI=1S/C37H32F2N4O4/c1-36(2)27-8-6-5-7-23(27)30-25-19-28(44-3)29(45-4)20-26(25)32-24(31(30)36)13-14-37(47-32,33-40-34(38)42-35(39)41-33)21-9-11-22(12-10-21)43-15-17-46-18-16-43/h5-14,19-20H,15-18H2,1-4H3
InChIKeyYVIQHJYBDOSCFZ-UHFFFAOYSA-N
XLogP6.81
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (CID 169290819) is 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCOCC2)cc1)(c1nc(F)nc(F)n1)O3.
What is the InChIKey of 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The InChIKey is YVIQHJYBDOSCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N4O4/c1-36(2)27-8-6-5-7-23(27)30-25-19-28(44-3)29(45-4)20-26(25)32-24(31(30)36)13-14-37(47-32,33-40-34(38)42-35(39)41-33)21-9-11-22(12-10-21)43-15-17-46-18-16-43/h5-14,19-20H,15-18H2,1-4H3.
What are the key properties of 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine has a molecular weight of 634.68 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4,6-difluoro-1,3,5-triazin-2-yl)-10,11-dimethoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 169290819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).