2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

C24H22F3N5O4 — CID 171098125

IUPAC2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1cc2c(nn1)NC[C@@]1(C(F)F)C[C@@H](Oc3ccc(C4OCCO4)cn3)CN21
InChIInChI=1S/C24H22F3N5O4/c25-16-3-1-2-15(20(16)33)17-8-18-21(31-30-17)29-12-24(23(26)27)9-14(11-32(18)24)36-19-5-4-13(10-28-19)22-34-6-7-35-22/h1-5,8,10,14,22-23,33H,6-7,9,11-12H2,(H,29,31)/t14-,24-/m1/s1
InChIKeyOSRACYBBNRSXBP-JBEBIEQOSA-N
MW501.47 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (PubChem CID 171098125) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
PubChem CID171098125
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESOc1c(F)cccc1-c1cc2c(nn1)NC[C@@]1(C(F)F)C[C@@H](Oc3ccc(C4OCCO4)cn3)CN21
InChIInChI=1S/C24H22F3N5O4/c25-16-3-1-2-15(20(16)33)17-8-18-21(31-30-17)29-12-24(23(26)27)9-14(11-32(18)24)36-19-5-4-13(10-28-19)22-34-6-7-35-22/h1-5,8,10,14,22-23,33H,6-7,9,11-12H2,(H,29,31)/t14-,24-/m1/s1
InChIKeyOSRACYBBNRSXBP-JBEBIEQOSA-N
XLogP3.52
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The IUPAC name of 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (CID 171098125) is 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.
What is the SMILES notation for 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The canonical SMILES for 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is Oc1c(F)cccc1-c1cc2c(nn1)NC[C@@]1(C(F)F)C[C@@H](Oc3ccc(C4OCCO4)cn3)CN21.
What is the InChIKey of 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The InChIKey is OSRACYBBNRSXBP-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-16-3-1-2-15(20(16)33)17-8-18-21(31-30-17)29-12-24(23(26)27)9-14(11-32(18)24)36-19-5-4-13(10-28-19)22-34-6-7-35-22/h1-5,8,10,14,22-23,33H,6-7,9,11-12H2,(H,29,31)/t14-,24-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol has a molecular weight of 501.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-(difluoromethyl)-4-[[5-(1,3-dioxolan-2-yl)-2-pyridinyl]oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is sourced from PubChem (CID 171098125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).