N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C26H30FN5O2 — CID 20954136

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O2/c1-34-21-8-10-22-18(17-21)3-9-23-24(22)29-30-25(23)26(33)28-11-2-12-31-13-15-32(16-14-31)20-6-4-19(27)5-7-20/h4-8,10,17H,2-3,9,11-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyIHCYWBPHUHVDIU-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.27
Rot. Bonds7

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 20954136) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID20954136
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5O2/c1-34-21-8-10-22-18(17-21)3-9-23-24(22)29-30-25(23)26(33)28-11-2-12-31-13-15-32(16-14-31)20-6-4-19(27)5-7-20/h4-8,10,17H,2-3,9,11-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyIHCYWBPHUHVDIU-UHFFFAOYSA-N
XLogP3.27
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 20954136) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is IHCYWBPHUHVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-34-21-8-10-22-18(17-21)3-9-23-24(22)29-30-25(23)26(33)28-11-2-12-31-13-15-32(16-14-31)20-6-4-19(27)5-7-20/h4-8,10,17H,2-3,9,11-16H2,1H3,(H,28,33)(H,29,30).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 20954136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).