1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine

C17H17N3 — CID 99814841

IUPAC1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine
SMILESc1ccc2c(c1)C[C@@H]2CNCc1cccc2cn[nH]c12
InChIInChI=1S/C17H17N3/c1-2-7-16-12(4-1)8-15(16)10-18-9-13-5-3-6-14-11-19-20-17(13)14/h1-7,11,15,18H,8-10H2,(H,19,20)/t15-/m1/s1
InChIKeyNYADOPWVFXKGQD-OAHLLOKOSA-N
MW263.34 g/mol
LogP2.99
Rot. Bonds4

About 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine

1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine (PubChem CID 99814841) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine
PubChem CID99814841
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine
SMILESc1ccc2c(c1)C[C@@H]2CNCc1cccc2cn[nH]c12
InChIInChI=1S/C17H17N3/c1-2-7-16-12(4-1)8-15(16)10-18-9-13-5-3-6-14-11-19-20-17(13)14/h1-7,11,15,18H,8-10H2,(H,19,20)/t15-/m1/s1
InChIKeyNYADOPWVFXKGQD-OAHLLOKOSA-N
XLogP2.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
CID 112554699
N-(1H-indazol-7-ylmethyl)cyclopropanamine
CID 115678445
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 60815542
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
CID 66419882
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-fluoro-3-pyridinyl)methyl]methanamine
CID 104953641
N'-(2,2-difluoroethyl)-N-(1H-indazol-7-ylmethyl)-N'-methylethane-1,2-diamine
CID 155953082
1-(1H-indazol-7-ylmethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 111969416

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine?
The IUPAC name of 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine (CID 99814841) is 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine.
What is the SMILES notation for 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine?
The canonical SMILES for 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine is c1ccc2c(c1)C[C@@H]2CNCc1cccc2cn[nH]c12.
What is the InChIKey of 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine?
The InChIKey is NYADOPWVFXKGQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-7-16-12(4-1)8-15(16)10-18-9-13-5-3-6-14-11-19-20-17(13)14/h1-7,11,15,18H,8-10H2,(H,19,20)/t15-/m1/s1.
What are the key properties of 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine?
1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine has a molecular weight of 263.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-(1H-indazol-7-ylmethyl)methanamine is sourced from PubChem (CID 99814841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).