(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile

C24H18FN5O2 — CID 159749508

IUPAC(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H]2Cn3c(C#N)cnc3-c3c(O)c(=O)cnn32)cc1
InChIInChI=1S/C24H18FN5O2/c1-14-2-4-15(5-3-14)21(16-6-8-17(25)9-7-16)19-13-29-18(10-26)11-27-24(29)22-23(32)20(31)12-28-30(19)22/h2-9,11-12,19,21,32H,13H2,1H3/t19-,21?/m1/s1
InChIKeyIGGNYVIUHVFHBC-YMBRHYMPSA-N
MW427.44 g/mol
LogP3.52
Rot. Bonds3

About (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile

(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile (PubChem CID 159749508) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile.

Molecular Properties

Compound Name(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile
PubChem CID159749508
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H]2Cn3c(C#N)cnc3-c3c(O)c(=O)cnn32)cc1
InChIInChI=1S/C24H18FN5O2/c1-14-2-4-15(5-3-14)21(16-6-8-17(25)9-7-16)19-13-29-18(10-26)11-27-24(29)22-23(32)20(31)12-28-30(19)22/h2-9,11-12,19,21,32H,13H2,1H3/t19-,21?/m1/s1
InChIKeyIGGNYVIUHVFHBC-YMBRHYMPSA-N
XLogP3.52
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile?
The IUPAC name of (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile (CID 159749508) is (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile.
What is the SMILES notation for (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile?
The canonical SMILES for (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile is Cc1ccc(C(c2ccc(F)cc2)[C@H]2Cn3c(C#N)cnc3-c3c(O)c(=O)cnn32)cc1.
What is the InChIKey of (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile?
The InChIKey is IGGNYVIUHVFHBC-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-14-2-4-15(5-3-14)21(16-6-8-17(25)9-7-16)19-13-29-18(10-26)11-27-24(29)22-23(32)20(31)12-28-30(19)22/h2-9,11-12,19,21,32H,13H2,1H3/t19-,21?/m1/s1.
What are the key properties of (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile?
(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile has a molecular weight of 427.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile is sourced from PubChem (CID 159749508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).