(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C16H12F4N2O2 — CID 90737542

IUPAC(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESNc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c(F)c1F
InChIInChI=1S/C16H12F4N2O2/c17-9-11(19)14(12(20)10(18)13(9)21)22-15(23)7-5-1-2-6(4-3-5)8(7)16(22)24/h1-2,5-6,23-24H,3-4,21H2/t5-,6+
InChIKeyHAROOBNLECMXLU-OLQVQODUSA-N
MW340.28 g/mol
LogP3.56
Rot. Bonds1

About (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90737542) has the molecular formula C16H12F4N2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90737542
Molecular FormulaC16H12F4N2O2
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Name(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESNc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c(F)c1F
InChIInChI=1S/C16H12F4N2O2/c17-9-11(19)14(12(20)10(18)13(9)21)22-15(23)7-5-1-2-6(4-3-5)8(7)16(22)24/h1-2,5-6,23-24H,3-4,21H2/t5-,6+
InChIKeyHAROOBNLECMXLU-OLQVQODUSA-N
XLogP3.56
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
2-(5-Amino-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53833303
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
5-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
CID 54287249
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
5-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90687780
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 90701527

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90737542) is (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Nc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)c(F)c1F.
What is the InChIKey of (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is HAROOBNLECMXLU-OLQVQODUSA-N. The full InChI is InChI=1S/C16H12F4N2O2/c17-9-11(19)14(12(20)10(18)13(9)21)22-15(23)7-5-1-2-6(4-3-5)8(7)16(22)24/h1-2,5-6,23-24H,3-4,21H2/t5-,6+.
What are the key properties of (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 340.28 g/mol, XLogP of 3.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90737542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).