10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine

C21H18FN5 — CID 46838531

IUPAC10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
SMILESNc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C21H18FN5/c22-14-8-5-13(6-9-14)17-16-10-7-12-3-1-2-4-15(12)18(16)26-19-20(23)24-11-25-21(19)27-17/h1-6,8-9,11,16-17H,7,10H2,(H3,23,24,25,27)
InChIKeyIPFCUCSXQMBYRG-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.05
Rot. Bonds1

About 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine

10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine (PubChem CID 46838531) has the molecular formula C21H18FN5 and a molecular weight of 359.41 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine.

Molecular Properties

Compound Name10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
PubChem CID46838531
Molecular FormulaC21H18FN5
Molecular Weight359.41 g/mol
Exact Mass359.15
IUPAC Name10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine
SMILESNc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2
InChIInChI=1S/C21H18FN5/c22-14-8-5-13(6-9-14)17-16-10-7-12-3-1-2-4-15(12)18(16)26-19-20(23)24-11-25-21(19)27-17/h1-6,8-9,11,16-17H,7,10H2,(H3,23,24,25,27)
InChIKeyIPFCUCSXQMBYRG-UHFFFAOYSA-N
XLogP4.05
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine with MolForge

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Related Compounds

(3R,4R)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16203151
(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 23647106
10-(4-Chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
CID 46838535
10-(4-Fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
CID 46838670
10-Phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
CID 46838672
6-{4-[2-Amino-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-5-(4-fluoro-phenyl)-pyrimidin-4-ylamine
CID 78094611
6-[4-[2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89444832
6-[4-[2-Amino-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446659
6-[4-(2-Amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
1-(4-Fluoro-naphthalen-1-yl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butylamine
CID 15729917
N5-(1-naphthylmethyl)pyrimidine-2,4,5-triamine
CID 516685
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-4,6-diamine
CID 44393170

Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The IUPAC name of 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine (CID 46838531) is 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine.
What is the SMILES notation for 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The canonical SMILES for 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine is Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2.
What is the InChIKey of 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
The InChIKey is IPFCUCSXQMBYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5/c22-14-8-5-13(6-9-14)17-16-10-7-12-3-1-2-4-15(12)18(16)26-19-20(23)24-11-25-21(19)27-17/h1-6,8-9,11,16-17H,7,10H2,(H3,23,24,25,27).
What are the key properties of 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine?
10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine has a molecular weight of 359.41 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaen-4-amine is sourced from PubChem (CID 46838531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).