2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C29H31FN4 — CID 10411661

IUPAC2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccc(F)cc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H31FN4/c1-21-11-13-31-27(20-21)33-18-16-32(17-19-33)15-12-26-25-6-2-4-22-5-3-14-34(28(22)25)29(26)23-7-9-24(30)10-8-23/h2,4,6-11,13,20H,3,5,12,14-19H2,1H3
InChIKeyUSKXYHKXCCIZPH-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.46
Rot. Bonds5

About 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10411661) has the molecular formula C29H31FN4 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10411661
Molecular FormulaC29H31FN4
Molecular Weight454.59 g/mol
Exact Mass454.25
IUPAC Name2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1ccnc(N2CCN(CCc3c(-c4ccc(F)cc4)n4c5c(cccc35)CCC4)CC2)c1
InChIInChI=1S/C29H31FN4/c1-21-11-13-31-27(20-21)33-18-16-32(17-19-33)15-12-26-25-6-2-4-22-5-3-14-34(28(22)25)29(26)23-7-9-24(30)10-8-23/h2,4,6-11,13,20H,3,5,12,14-19H2,1H3
InChIKeyUSKXYHKXCCIZPH-UHFFFAOYSA-N
XLogP5.46
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10411661) is 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1ccnc(N2CCN(CCc3c(-c4ccc(F)cc4)n4c5c(cccc35)CCC4)CC2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is USKXYHKXCCIZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4/c1-21-11-13-31-27(20-21)33-18-16-32(17-19-33)15-12-26-25-6-2-4-22-5-3-14-34(28(22)25)29(26)23-7-9-24(30)10-8-23/h2,4,6-11,13,20H,3,5,12,14-19H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 454.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10411661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).