12-fluoro-13-[4-(1-methylpiperidin-4-yl)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

C25H28FN7 — CID 58354701

IUPAC12-fluoro-13-[4-(1-methylpiperidin-4-yl)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
SMILESCN1CCC(N2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1
InChIInChI=1S/C25H28FN7/c1-31-7-4-18(5-8-31)32-9-11-33(12-10-32)24-20(26)15-29-25-23(24)19-13-21(28-16-22(19)30-25)17-3-2-6-27-14-17/h2-3,6,13-16,18H,4-5,7-12H2,1H3,(H,29,30)
InChIKeyZXOJYOOVGNUMKV-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.53
Rot. Bonds3

About 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 58354701) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 CID58354701
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name12-fluoro-13-[4-(1-methylpiperidin-4-yl)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
SMILESCN1CCC(N2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1
InChIInChI=1S/C25H28FN7/c1-31-7-4-18(5-8-31)32-9-11-33(12-10-32)24-20(26)15-29-25-23(24)19-13-21(28-16-22(19)30-25)17-3-2-6-27-14-17/h2-3,6,13-16,18H,4-5,7-12H2,1H3,(H,29,30)
InChIKeyZXOJYOOVGNUMKV-UHFFFAOYSA-N
XLogP3.53
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 58354701) is 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 CN1CCC(N2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1.
What is the InChIKey of 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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 ZXOJYOOVGNUMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7/c1-31-7-4-18(5-8-31)32-9-11-33(12-10-32)24-20(26)15-29-25-23(24)19-13-21(28-16-22(19)30-25)17-3-2-6-27-14-17/h2-3,6,13-16,18H,4-5,7-12H2,1H3,(H,29,30).
What are the key properties of 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 445.55 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-[4-(1-methylpiperidin-4-yl)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 58354701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).