12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C27H32FN7 — CID 58354708

IUPAC12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESFc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCN(CCCN2CCCCC2)CC1
InChIInChI=1S/C27H32FN7/c28-22-18-31-27-25(21-16-23(30-19-24(21)32-27)20-6-4-7-29-17-20)26(22)35-14-12-34(13-15-35)11-5-10-33-8-2-1-3-9-33/h4,6-7,16-19H,1-3,5,8-15H2,(H,31,32)
InChIKeyUJZVKDFTNVJDPE-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.31
Rot. Bonds6

About 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58354708) has the molecular formula C27H32FN7 and a molecular weight of 473.60 g/mol. Its IUPAC name is 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58354708
Molecular FormulaC27H32FN7
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Name12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESFc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCN(CCCN2CCCCC2)CC1
InChIInChI=1S/C27H32FN7/c28-22-18-31-27-25(21-16-23(30-19-24(21)32-27)20-6-4-7-29-17-20)26(22)35-14-12-34(13-15-35)11-5-10-33-8-2-1-3-9-33/h4,6-7,16-19H,1-3,5,8-15H2,(H,31,32)
InChIKeyUJZVKDFTNVJDPE-UHFFFAOYSA-N
XLogP4.31
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58354708) is 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCN(CCCN2CCCCC2)CC1.
What is the InChIKey of 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is UJZVKDFTNVJDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7/c28-22-18-31-27-25(21-16-23(30-19-24(21)32-27)20-6-4-7-29-17-20)26(22)35-14-12-34(13-15-35)11-5-10-33-8-2-1-3-9-33/h4,6-7,16-19H,1-3,5,8-15H2,(H,31,32).
What are the key properties of 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 473.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58354708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).