4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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

C41H32F2N4O2 — CID 169290908

IUPAC4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(-c3nc(F)nc(F)n3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C41H32F2N4O2/c1-40(2)33-10-6-5-9-31(33)34-29-7-3-4-8-30(29)36-32(35(34)40)19-20-41(49-36,27-15-17-28(18-16-27)47-21-23-48-24-22-47)26-13-11-25(12-14-26)37-44-38(42)46-39(43)45-37/h3-20H,21-24H2,1-2H3
InChIKeyGNIIUJNZRAGSOG-UHFFFAOYSA-N
MW650.73 g/mol
LogP8.46
Rot. Bonds4

About 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 169290908) has the molecular formula C41H32F2N4O2 and a molecular weight of 650.73 g/mol. Its IUPAC name is 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 CID169290908
Molecular FormulaC41H32F2N4O2
Molecular Weight650.73 g/mol
Exact Mass650.25
IUPAC Name4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(-c3nc(F)nc(F)n3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C41H32F2N4O2/c1-40(2)33-10-6-5-9-31(33)34-29-7-3-4-8-30(29)36-32(35(34)40)19-20-41(49-36,27-15-17-28(18-16-27)47-21-23-48-24-22-47)26-13-11-25(12-14-26)37-44-38(42)46-39(43)45-37/h3-20H,21-24H2,1-2H3
InChIKeyGNIIUJNZRAGSOG-UHFFFAOYSA-N
XLogP8.46
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 169290908) is 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(-c3nc(F)nc(F)n3)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 GNIIUJNZRAGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F2N4O2/c1-40(2)33-10-6-5-9-31(33)34-29-7-3-4-8-30(29)36-32(35(34)40)19-20-41(49-36,27-15-17-28(18-16-27)47-21-23-48-24-22-47)26-13-11-25(12-14-26)37-44-38(42)46-39(43)45-37/h3-20H,21-24H2,1-2H3.
What are the key properties of 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 650.73 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-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 169290908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).