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

C27H30ClFN4O2 — CID 67846005

IUPAC5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H30ClFN4O2/c1-17(2)9-10-33-25-8-5-19(28)11-24(25)26(31-33)27(34)30-21-12-22-15-35-16-23(13-21)32(22)14-18-3-6-20(29)7-4-18/h3-9,11,21-23H,10,12-16H2,1-2H3,(H,30,34)
InChIKeyKERVTTOCJVKXFG-UHFFFAOYSA-N
MW497.01 g/mol
LogP4.96
Rot. Bonds6

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

5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide (PubChem CID 67846005) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide
PubChem CID67846005
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H30ClFN4O2/c1-17(2)9-10-33-25-8-5-19(28)11-24(25)26(31-33)27(34)30-21-12-22-15-35-16-23(13-21)32(22)14-18-3-6-20(29)7-4-18/h3-9,11,21-23H,10,12-16H2,1-2H3,(H,30,34)
InChIKeyKERVTTOCJVKXFG-UHFFFAOYSA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The IUPAC name of 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide (CID 67846005) is 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The canonical SMILES for 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide is CC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(F)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
The InChIKey is KERVTTOCJVKXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-17(2)9-10-33-25-8-5-19(28)11-24(25)26(31-33)27(34)30-21-12-22-15-35-16-23(13-21)32(22)14-18-3-6-20(29)7-4-18/h3-9,11,21-23H,10,12-16H2,1-2H3,(H,30,34).
What are the key properties of 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide?
5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide has a molecular weight of 497.01 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide is sourced from PubChem (CID 67846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).