(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol

C16H14FNO2 — CID 57340601

IUPAC(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol
SMILESOc1ccc2c(c1O)Cc1ccc(F)c3c1[C@H]2CNC3
InChIInChI=1S/C16H14FNO2/c17-13-3-1-8-5-10-9(2-4-14(19)16(10)20)11-6-18-7-12(13)15(8)11/h1-4,11,18-20H,5-7H2/t11-/m0/s1
InChIKeyJXSUIOSNLYNZRX-NSHDSACASA-N
MW271.29 g/mol
LogP2.38
Rot. Bonds

About (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol

(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol (PubChem CID 57340601) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol.

Molecular Properties

Compound Name(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol
PubChem CID57340601
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol
SMILESOc1ccc2c(c1O)Cc1ccc(F)c3c1[C@H]2CNC3
InChIInChI=1S/C16H14FNO2/c17-13-3-1-8-5-10-9(2-4-14(19)16(10)20)11-6-18-7-12(13)15(8)11/h1-4,11,18-20H,5-7H2/t11-/m0/s1
InChIKeyJXSUIOSNLYNZRX-NSHDSACASA-N
XLogP2.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol?
The IUPAC name of (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol (CID 57340601) is (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol.
What is the SMILES notation for (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol?
The canonical SMILES for (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol is Oc1ccc2c(c1O)Cc1ccc(F)c3c1[C@H]2CNC3.
What is the InChIKey of (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol?
The InChIKey is JXSUIOSNLYNZRX-NSHDSACASA-N. The full InChI is InChI=1S/C16H14FNO2/c17-13-3-1-8-5-10-9(2-4-14(19)16(10)20)11-6-18-7-12(13)15(8)11/h1-4,11,18-20H,5-7H2/t11-/m0/s1.
What are the key properties of (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol?
(1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol has a molecular weight of 271.29 g/mol, XLogP of 2.38, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-12-fluoro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12-hexaene-5,6-diol is sourced from PubChem (CID 57340601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).