17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one

C31H27F3N4O2 — CID 10053122

IUPAC17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
SMILESO=C1CN2CCc3cncn3Cc3ccc(C#CCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIInChI=1S/C31H27F3N4O2/c32-31(33,34)12-2-1-4-24-8-7-22-16-29(24)40-26-10-9-23-5-3-6-28(27(23)17-26)38-15-14-36(20-30(38)39)13-11-25-18-35-21-37(25)19-22/h3,5-10,16-18,21H,2,11-15,19-20H2
InChIKeyHZUKRNKCJCVHQD-UHFFFAOYSA-N
MW544.58 g/mol
LogP5.78
Rot. Bonds1

About 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one

17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one (PubChem CID 10053122) has the molecular formula C31H27F3N4O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one.

Molecular Properties

Compound Name17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
PubChem CID10053122
Molecular FormulaC31H27F3N4O2
Molecular Weight544.58 g/mol
Exact Mass544.21
IUPAC Name17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one
SMILESO=C1CN2CCc3cncn3Cc3ccc(C#CCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIInChI=1S/C31H27F3N4O2/c32-31(33,34)12-2-1-4-24-8-7-22-16-29(24)40-26-10-9-23-5-3-6-28(27(23)17-26)38-15-14-36(20-30(38)39)13-11-25-18-35-21-37(25)19-22/h3,5-10,16-18,21H,2,11-15,19-20H2
InChIKeyHZUKRNKCJCVHQD-UHFFFAOYSA-N
XLogP5.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one with MolForge

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Related Compounds

(5R)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 10874250
(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 11016041
(20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethano-12,14-etheno-6,10-metheno-18H-benz(D)imidazo(4,3-K)(1,6,9,12)oxatriaza-cyclooctadecosine-9-carbonitrile
CID 23646577
(5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
CID 9932679
(5S)-6-methyl-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
CID 11004853
31-Oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 1267
3-Oxo-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
CID 9889913
3-Oxo-18-oxa-2,5,9,11-tetrazahexacyclo[17.6.2.22,5.113,17.07,11.022,26]triaconta-1(25),7,9,13(28),14,16,19(27),20,22(26),23-decaene-16-carbonitrile
CID 9954645
4-Ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 18536050
4-(Cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 18536130
23-Oxo-4-propyl-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 18536181
4-Methyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 20585601

Frequently Asked Questions

What is the IUPAC name of 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The IUPAC name of 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one (CID 10053122) is 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one.
What is the SMILES notation for 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The canonical SMILES for 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one is O=C1CN2CCc3cncn3Cc3ccc(C#CCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2.
What is the InChIKey of 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
The InChIKey is HZUKRNKCJCVHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O2/c32-31(33,34)12-2-1-4-24-8-7-22-16-29(24)40-26-10-9-23-5-3-6-28(27(23)17-26)38-15-14-36(20-30(38)39)13-11-25-18-35-21-37(25)19-22/h3,5-10,16-18,21H,2,11-15,19-20H2.
What are the key properties of 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one?
17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one has a molecular weight of 544.58 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,5,5-trifluoropent-1-ynyl)-19-oxa-2,5,10,12-tetrazahexacyclo[18.6.2.22,5.114,18.08,12.023,27]hentriaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaen-3-one is sourced from PubChem (CID 10053122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).