ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one

C30H30FN3O — CID 144586488

IUPACethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one
SMILESCC.O=C1C=C2CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2(Cc2ccccn2)CC1
InChIInChI=1S/C28H24FN3O.C2H6/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;1-2/h1-2,6-10,13-16,18H,3-5,11-12,17H2;1-2H3
InChIKeyCJIFBDYYHYZJAS-UHFFFAOYSA-N
MW467.59 g/mol
LogP6.69
Rot. Bonds3

About ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one

ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one (PubChem CID 144586488) has the molecular formula C30H30FN3O and a molecular weight of 467.59 g/mol. Its IUPAC name is ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one.

Molecular Properties

Compound Nameethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one
PubChem CID144586488
Molecular FormulaC30H30FN3O
Molecular Weight467.59 g/mol
Exact Mass467.24
IUPAC Nameethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one
SMILESCC.O=C1C=C2CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2(Cc2ccccn2)CC1
InChIInChI=1S/C28H24FN3O.C2H6/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;1-2/h1-2,6-10,13-16,18H,3-5,11-12,17H2;1-2H3
InChIKeyCJIFBDYYHYZJAS-UHFFFAOYSA-N
XLogP6.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one?
The IUPAC name of ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one (CID 144586488) is ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one.
What is the SMILES notation for ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one?
The canonical SMILES for ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one is CC.O=C1C=C2CCCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2(Cc2ccccn2)CC1.
What is the InChIKey of ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one?
The InChIKey is CJIFBDYYHYZJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O.C2H6/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;1-2/h1-2,6-10,13-16,18H,3-5,11-12,17H2;1-2H3.
What are the key properties of ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one?
ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one has a molecular weight of 467.59 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one is sourced from PubChem (CID 144586488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).