5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

C25H12F15N5O3 — CID 89226639

IUPAC5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2cccnc12
InChIInChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-10-6-13(43)15-16(46)45(18(48)44(10)15)12-4-3-9(7-41)14-11(12)2-1-5-42-14/h1-5,10,13,15H,6,8H2/t10-,13?,15+/m1/s1
InChIKeyOVPAQSNEOSRIRU-HIHIVVGNSA-N
MW715.37 g/mol
LogP5.60
Rot. Bonds7

About 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile

5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (PubChem CID 89226639) has the molecular formula C25H12F15N5O3 and a molecular weight of 715.37 g/mol. Its IUPAC name is 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
PubChem CID89226639
Molecular FormulaC25H12F15N5O3
Molecular Weight715.37 g/mol
Exact Mass715.07
IUPAC Name5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2cccnc12
InChIInChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-10-6-13(43)15-16(46)45(18(48)44(10)15)12-4-3-9(7-41)14-11(12)2-1-5-42-14/h1-5,10,13,15H,6,8H2/t10-,13?,15+/m1/s1
InChIKeyOVPAQSNEOSRIRU-HIHIVVGNSA-N
XLogP5.60
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile (CID 89226639) is 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)c2cccnc12.
What is the InChIKey of 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
The InChIKey is OVPAQSNEOSRIRU-HIHIVVGNSA-N. The full InChI is InChI=1S/C25H12F15N5O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)17(47)43-8-10-6-13(43)15-16(46)45(18(48)44(10)15)12-4-3-9(7-41)14-11(12)2-1-5-42-14/h1-5,10,13,15H,6,8H2/t10-,13?,15+/m1/s1.
What are the key properties of 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile?
5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile has a molecular weight of 715.37 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 89226639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).