15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

C31H17F2NO — CID 118892004

IUPAC15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
SMILESFC1(F)c2cc3oc4ccccc4c3cc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C31H17F2NO/c32-31(33)25-16-28-23(19-10-4-6-12-27(19)34(28)18-8-2-1-3-9-18)14-21(25)22-15-24-20-11-5-7-13-29(20)35-30(24)17-26(22)31/h1-17H
InChIKeyOQQIAQIWSVSNMK-UHFFFAOYSA-N
MW457.48 g/mol
LogP8.80
Rot. Bonds1

About 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene

15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (PubChem CID 118892004) has the molecular formula C31H17F2NO and a molecular weight of 457.48 g/mol. Its IUPAC name is 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
PubChem CID118892004
Molecular FormulaC31H17F2NO
Molecular Weight457.48 g/mol
Exact Mass457.13
IUPAC Name15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
SMILESFC1(F)c2cc3oc4ccccc4c3cc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C31H17F2NO/c32-31(33)25-16-28-23(19-10-4-6-12-27(19)34(28)18-8-2-1-3-9-18)14-21(25)22-15-24-20-11-5-7-13-29(20)35-30(24)17-26(22)31/h1-17H
InChIKeyOQQIAQIWSVSNMK-UHFFFAOYSA-N
XLogP8.80
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The IUPAC name of 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene (CID 118892004) is 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is FC1(F)c2cc3oc4ccccc4c3cc2-c2cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
The InChIKey is OQQIAQIWSVSNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F2NO/c32-31(33)25-16-28-23(19-10-4-6-12-27(19)34(28)18-8-2-1-3-9-18)14-21(25)22-15-24-20-11-5-7-13-29(20)35-30(24)17-26(22)31/h1-17H.
What are the key properties of 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene?
15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene has a molecular weight of 457.48 g/mol, XLogP of 8.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-difluoro-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 118892004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).