N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide

C27H31FN4O3 — CID 67846037

IUPACN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(O)ccc21
InChIInChI=1S/C27H31FN4O3/c1-17(2)9-10-32-25-8-7-23(33)13-24(25)26(30-32)27(34)29-20-11-21-15-35-16-22(12-20)31(21)14-18-3-5-19(28)6-4-18/h3-9,13,20-22,33H,10-12,14-16H2,1-2H3,(H,29,34)
InChIKeyFONSJRLCYBAGFT-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.01
Rot. Bonds6

About N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide

N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide (PubChem CID 67846037) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide
PubChem CID67846037
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC NameN-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(O)ccc21
InChIInChI=1S/C27H31FN4O3/c1-17(2)9-10-32-25-8-7-23(33)13-24(25)26(30-32)27(34)29-20-11-21-15-35-16-22(12-20)31(21)14-18-3-5-19(28)6-4-18/h3-9,13,20-22,33H,10-12,14-16H2,1-2H3,(H,29,34)
InChIKeyFONSJRLCYBAGFT-UHFFFAOYSA-N
XLogP4.01
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide 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 N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The IUPAC name of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide (CID 67846037) is N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-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]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The canonical SMILES for N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide is CC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(O)ccc21.
What is the InChIKey of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The InChIKey is FONSJRLCYBAGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17(2)9-10-32-25-8-7-23(33)13-24(25)26(30-32)27(34)29-20-11-21-15-35-16-22(12-20)31(21)14-18-3-5-19(28)6-4-18/h3-9,13,20-22,33H,10-12,14-16H2,1-2H3,(H,29,34).
What are the key properties of N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide is sourced from PubChem (CID 67846037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).