[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone

C24H25FN8O — CID 58299885

IUPAC[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1)N1CCNCC1
InChIInChI=1S/C24H25FN8O/c25-21-20-17(7-8-27-21)18-14-29-24(31-22(18)33(20)16-3-1-2-4-16)30-19-6-5-15(13-28-19)23(34)32-11-9-26-10-12-32/h5-8,13-14,16,26H,1-4,9-12H2,(H,28,29,30,31)
InChIKeyHZKSFMLZMFUHMI-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.42
Rot. Bonds4

About [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 58299885) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID58299885
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1)N1CCNCC1
InChIInChI=1S/C24H25FN8O/c25-21-20-17(7-8-27-21)18-14-29-24(31-22(18)33(20)16-3-1-2-4-16)30-19-6-5-15(13-28-19)23(34)32-11-9-26-10-12-32/h5-8,13-14,16,26H,1-4,9-12H2,(H,28,29,30,31)
InChIKeyHZKSFMLZMFUHMI-UHFFFAOYSA-N
XLogP3.42
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 58299885) is [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1)N1CCNCC1.
What is the InChIKey of [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is HZKSFMLZMFUHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c25-21-20-17(7-8-27-21)18-14-29-24(31-22(18)33(20)16-3-1-2-4-16)30-19-6-5-15(13-28-19)23(34)32-11-9-26-10-12-32/h5-8,13-14,16,26H,1-4,9-12H2,(H,28,29,30,31).
What are the key properties of [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 460.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58299885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).