2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline

C18H17FN6O — CID 169075167

IUPAC2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline
SMILESNc1cc(-c2cc3cn/c(=N\C4COC4)nc-3n3c2NCC3)ccc1F
InChIInChI=1S/C18H17FN6O/c19-14-2-1-10(6-15(14)20)13-5-11-7-22-18(23-12-8-26-9-12)24-16(11)25-4-3-21-17(13)25/h1-2,5-7,12,21H,3-4,8-9,20H2/b23-18+
InChIKeyNXWKQYXCLRKIOB-PTGBLXJZSA-N
MW352.37 g/mol
LogP1.50
Rot. Bonds2

About 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline

2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline (PubChem CID 169075167) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline
PubChem CID169075167
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline
SMILESNc1cc(-c2cc3cn/c(=N\C4COC4)nc-3n3c2NCC3)ccc1F
InChIInChI=1S/C18H17FN6O/c19-14-2-1-10(6-15(14)20)13-5-11-7-22-18(23-12-8-26-9-12)24-16(11)25-4-3-21-17(13)25/h1-2,5-7,12,21H,3-4,8-9,20H2/b23-18+
InChIKeyNXWKQYXCLRKIOB-PTGBLXJZSA-N
XLogP1.50
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline 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-fluoro-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)aniline
CID 169075199
5-(12-ethylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)-2-fluoro-4-methylaniline
CID 169074701
7-(4-chlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074989
N-(2-fluoro-4-piperazin-1-ylphenyl)-7-pyridin-4-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074983
1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one
CID 169074637
7-(2,4-dichlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169075139
1-N'-[4-fluoro-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 169075179
tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate
CID 169075262
7-bromo-N-(1,2-oxazol-3-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 163527695
N-(2-fluorophenyl)-9-(1H-indol-4-yl)-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
CID 163627658
3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 175718212
7-(2-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 170150036

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline?
The IUPAC name of 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline (CID 169075167) is 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline.
What is the SMILES notation for 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline?
The canonical SMILES for 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline is Nc1cc(-c2cc3cn/c(=N\C4COC4)nc-3n3c2NCC3)ccc1F.
What is the InChIKey of 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline?
The InChIKey is NXWKQYXCLRKIOB-PTGBLXJZSA-N. The full InChI is InChI=1S/C18H17FN6O/c19-14-2-1-10(6-15(14)20)13-5-11-7-22-18(23-12-8-26-9-12)24-16(11)25-4-3-21-17(13)25/h1-2,5-7,12,21H,3-4,8-9,20H2/b23-18+.
What are the key properties of 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline?
2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline has a molecular weight of 352.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]aniline is sourced from PubChem (CID 169075167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).