5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

C21H17FN2O — CID 46888437

IUPAC5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)Cc1ccccc1CC2=O
InChIInChI=1S/C21H17FN2O/c22-16-5-8-20(19(23)12-16)24-17-6-7-18-15(10-17)9-13-3-1-2-4-14(13)11-21(18)25/h1-8,10,12,24H,9,11,23H2
InChIKeyATQKVKPCFMBSJH-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.48
Rot. Bonds2

About 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (PubChem CID 46888437) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.

Molecular Properties

Compound Name5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
PubChem CID46888437
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESNc1cc(F)ccc1Nc1ccc2c(c1)Cc1ccccc1CC2=O
InChIInChI=1S/C21H17FN2O/c22-16-5-8-20(19(23)12-16)24-17-6-7-18-15(10-17)9-13-3-1-2-4-14(13)11-21(18)25/h1-8,10,12,24H,9,11,23H2
InChIKeyATQKVKPCFMBSJH-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-fluoroanilino)-6H-benzo[b][1]benzoxepin-5-one
CID 46888503
14-(2-aminoanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 46888481
14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 46888483
5-(2-amino-4-fluoroanilino)-1,3-dihydrobenzimidazol-2-one
CID 115124720
5-(2,4-difluoroanilino)-2-phenyl-3H-isoindol-1-one
CID 11984574
4-fluorobicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 10975535
2-N-(9H-fluoren-2-yl)-1-N-phenylbenzene-1,2-diamine
CID 139983188
4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
4-fluoro-1-N-(6-methylnaphthalen-2-yl)benzene-1,2-diamine
CID 115124737
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115124725
3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one
CID 11962719

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The IUPAC name of 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (CID 46888437) is 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.
What is the SMILES notation for 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The canonical SMILES for 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is Nc1cc(F)ccc1Nc1ccc2c(c1)Cc1ccccc1CC2=O.
What is the InChIKey of 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The InChIKey is ATQKVKPCFMBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c22-16-5-8-20(19(23)12-16)24-17-6-7-18-15(10-17)9-13-3-1-2-4-14(13)11-21(18)25/h1-8,10,12,24H,9,11,23H2.
What are the key properties of 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one has a molecular weight of 332.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is sourced from PubChem (CID 46888437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).