8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C23H25FN8 — CID 58299836

IUPAC8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESFc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIInChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30)
InChIKeyIEPYZPJZYINELK-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.78
Rot. Bonds4

About 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299836) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299836
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESFc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12
InChIInChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30)
InChIKeyIEPYZPJZYINELK-UHFFFAOYSA-N
XLogP3.78
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299836) is 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12.
What is the InChIKey of 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is IEPYZPJZYINELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30).
What are the key properties of 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 432.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).