(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde

C19H18FNO2 — CID 88998684

IUPAC(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1CO
InChIInChI=1S/C19H18FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10,15,18-19,23H,7,9,11H2/t15-,18-,19-/m1/s1
InChIKeyXNXDKCYMPVXQBA-ATZDWAIDSA-N
MW311.36 g/mol
LogP2.78
Rot. Bonds2

About (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde

(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde (PubChem CID 88998684) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde
PubChem CID88998684
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1CO
InChIInChI=1S/C19H18FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10,15,18-19,23H,7,9,11H2/t15-,18-,19-/m1/s1
InChIKeyXNXDKCYMPVXQBA-ATZDWAIDSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde?
The IUPAC name of (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde (CID 88998684) is (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde.
What is the SMILES notation for (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde?
The canonical SMILES for (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde is O=C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2N1CO.
What is the InChIKey of (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde?
The InChIKey is XNXDKCYMPVXQBA-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H18FNO2/c20-14-6-5-13-7-12-3-1-2-4-16(12)18-9-15(10-22)21(11-23)19(18)17(13)8-14/h1-6,8,10,15,18-19,23H,7,9,11H2/t15-,18-,19-/m1/s1.
What are the key properties of (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde?
(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde has a molecular weight of 311.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde is sourced from PubChem (CID 88998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).