N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide

C25H27FN4O2 — CID 139648322

IUPACN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
SMILESC/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H27FN4O2/c1-2-11-30-23-6-4-3-5-22(23)24(28-30)25(31)27-19-12-20-15-32-16-21(13-19)29(20)14-17-7-9-18(26)10-8-17/h2-11,19-21H,12-16H2,1H3,(H,27,31)/b11-2+
InChIKeyMKVUFLIDMGPJBY-BIIKFXOESA-N
MW434.52 g/mol
LogP3.83
Rot. Bonds5

About N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide

N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide (PubChem CID 139648322) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
PubChem CID139648322
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
SMILESC/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H27FN4O2/c1-2-11-30-23-6-4-3-5-22(23)24(28-30)25(31)27-19-12-20-15-32-16-21(13-19)29(20)14-17-7-9-18(26)10-8-17/h2-11,19-21H,12-16H2,1H3,(H,27,31)/b11-2+
InChIKeyMKVUFLIDMGPJBY-BIIKFXOESA-N
XLogP3.83
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The IUPAC name of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide (CID 139648322) is N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide.
What is the SMILES notation for N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The canonical SMILES for N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide is C/C=C/n1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
The InChIKey is MKVUFLIDMGPJBY-BIIKFXOESA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-2-11-30-23-6-4-3-5-22(23)24(28-30)25(31)27-19-12-20-15-32-16-21(13-19)29(20)14-17-7-9-18(26)10-8-17/h2-11,19-21H,12-16H2,1H3,(H,27,31)/b11-2+.
What are the key properties of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide?
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide is sourced from PubChem (CID 139648322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).