1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine

C29H31FN2 — CID 91389651

IUPAC1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine
SMILESC=CCCN1CCN(C2=CCC3=C(C=C2)CC(c2ccc(F)cc2)c2ccccc23)CC1
InChIInChI=1S/C29H31FN2/c1-2-3-16-31-17-19-32(20-18-31)25-13-10-23-21-29(22-8-11-24(30)12-9-22)28-7-5-4-6-27(28)26(23)15-14-25/h2,4-14,29H,1,3,15-21H2
InChIKeyBBRHCAHHQZPYJT-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.15
Rot. Bonds5

About 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine

1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine (PubChem CID 91389651) has the molecular formula C29H31FN2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine.

Molecular Properties

Compound Name1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine
PubChem CID91389651
Molecular FormulaC29H31FN2
Molecular Weight426.58 g/mol
Exact Mass426.25
IUPAC Name1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine
SMILESC=CCCN1CCN(C2=CCC3=C(C=C2)CC(c2ccc(F)cc2)c2ccccc23)CC1
InChIInChI=1S/C29H31FN2/c1-2-3-16-31-17-19-32(20-18-31)25-13-10-23-21-29(22-8-11-24(30)12-9-22)28-7-5-4-6-27(28)26(23)15-14-25/h2,4-14,29H,1,3,15-21H2
InChIKeyBBRHCAHHQZPYJT-UHFFFAOYSA-N
XLogP6.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine
CID 13014694
1-Methyl-4-(5-methylene-5H-dibenzo[a,d]cyclohepten-10-yl)-piperazine
CID 44323851
1-(5-Isopropylidene-5H-dibenzo[a,d]cyclohepten-10-yl)-4-methyl-piperazine
CID 44323876
1-[(2Z)-2-ethylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]-4-methylpiperazine
CID 44323890
H-Avftdnytrlrkqmavkkylnsi LN-NH2
CID 44323894
1-[4,4-Bis(4-fluorophenyl)butyl]-4-methylpiperazine
CID 53317379
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(2-(4-methylpiperazinyl)ethyl)-
CID 49555
1-[4,4-Bis(4-fluorophenyl)butyl]-4-cinnamylpiperazine
CID 145955116
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-(2-(4-methylpiperazinyl)ethylidene)-
CID 49556
5H-Dibenzo(a,d)cyclohepten-5-amine, N,N-diethyl-10-(4-methyl-1-piperazinyl)-
CID 3044275
Rmi 61281
CID 3044276
1-(2-3,4-Dihydronaphthyl)-4-benzylpiperidine
CID 2816947

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine?
The IUPAC name of 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine (CID 91389651) is 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine.
What is the SMILES notation for 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine?
The canonical SMILES for 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine is C=CCCN1CCN(C2=CCC3=C(C=C2)CC(c2ccc(F)cc2)c2ccccc23)CC1.
What is the InChIKey of 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine?
The InChIKey is BBRHCAHHQZPYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2/c1-2-3-16-31-17-19-32(20-18-31)25-13-10-23-21-29(22-8-11-24(30)12-9-22)28-7-5-4-6-27(28)26(23)15-14-25/h2,4-14,29H,1,3,15-21H2.
What are the key properties of 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine?
1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine has a molecular weight of 426.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[5-(4-fluorophenyl)-6,11-dihydro-5H-cyclohepta[a]naphthalen-9-yl]piperazine is sourced from PubChem (CID 91389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).