N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

C23H17FN4S — CID 139844987

IUPACN-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESFc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)C2=CCCC24)cc1
InChIInChI=1S/C23H17FN4S/c24-15-6-4-13(5-7-15)12-26-22-19-18-16-2-1-3-17(16)20(18)29-23(19)28-21(27-22)14-8-10-25-11-9-14/h2,4-11,17H,1,3,12H2,(H,26,27,28)
InChIKeyROEYTSFDDIPJES-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.78
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (PubChem CID 139844987) has the molecular formula C23H17FN4S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
PubChem CID139844987
Molecular FormulaC23H17FN4S
Molecular Weight400.48 g/mol
Exact Mass400.12
IUPAC NameN-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESFc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)C2=CCCC24)cc1
InChIInChI=1S/C23H17FN4S/c24-15-6-4-13(5-7-15)12-26-22-19-18-16-2-1-3-17(16)20(18)29-23(19)28-21(27-22)14-8-10-25-11-9-14/h2,4-11,17H,1,3,12H2,(H,26,27,28)
InChIKeyROEYTSFDDIPJES-UHFFFAOYSA-N
XLogP5.78
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (CID 139844987) is N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is Fc1ccc(CNc2nc(-c3ccncc3)nc3sc4c(c23)C2=CCCC24)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The InChIKey is ROEYTSFDDIPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4S/c24-15-6-4-13(5-7-15)12-26-22-19-18-16-2-1-3-17(16)20(18)29-23(19)28-21(27-22)14-8-10-25-11-9-14/h2,4-11,17H,1,3,12H2,(H,26,27,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine has a molecular weight of 400.48 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-pyridin-4-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is sourced from PubChem (CID 139844987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).