(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one

C28H26FN3O — CID 90200474

IUPAC(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
SMILESO=C1CC[C@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C28H26FN3O/c29-22-7-9-24(10-8-22)32-27-15-19-4-3-5-21-16-25(33)11-12-28(21,17-23-6-1-2-13-30-23)26(19)14-20(27)18-31-32/h1-2,6-10,13-15,18,21H,3-5,11-12,16-17H2/t21-,28-/m1/s1
InChIKeyIVPPKNKHONHFRQ-LYZGTLIUSA-N
MW439.53 g/mol
LogP5.75
Rot. Bonds3

About (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one

(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one (PubChem CID 90200474) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one.

Molecular Properties

Compound Name(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
PubChem CID90200474
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
SMILESO=C1CC[C@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C28H26FN3O/c29-22-7-9-24(10-8-22)32-27-15-19-4-3-5-21-16-25(33)11-12-28(21,17-23-6-1-2-13-30-23)26(19)14-20(27)18-31-32/h1-2,6-10,13-15,18,21H,3-5,11-12,16-17H2/t21-,28-/m1/s1
InChIKeyIVPPKNKHONHFRQ-LYZGTLIUSA-N
XLogP5.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?
The IUPAC name of (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one (CID 90200474) is (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one.
What is the SMILES notation for (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?
The canonical SMILES for (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one is O=C1CC[C@]2(Cc3ccccn3)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?
The InChIKey is IVPPKNKHONHFRQ-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H26FN3O/c29-22-7-9-24(10-8-22)32-27-15-19-4-3-5-21-16-25(33)11-12-28(21,17-23-6-1-2-13-30-23)26(19)14-20(27)18-31-32/h1-2,6-10,13-15,18,21H,3-5,11-12,16-17H2/t21-,28-/m1/s1.
What are the key properties of (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one?
(2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one has a molecular weight of 439.53 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one is sourced from PubChem (CID 90200474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).