N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

C18H13FN8 — CID 135998054

IUPACN-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1cccc(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1
InChIInChI=1S/C18H13FN8/c19-12-5-3-4-11(8-12)9-20-18-21-10-13-16(23-18)22-14-6-1-2-7-15(14)27-17(13)24-25-26-27/h1-8,10H,9H2,(H2,20,21,22,23)
InChIKeyJCDQEHLVZVFZAM-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.93
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (PubChem CID 135998054) has the molecular formula C18H13FN8 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
PubChem CID135998054
Molecular FormulaC18H13FN8
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC NameN-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1cccc(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1
InChIInChI=1S/C18H13FN8/c19-12-5-3-4-11(8-12)9-20-18-21-10-13-16(23-18)22-14-6-1-2-7-15(14)27-17(13)24-25-26-27/h1-8,10H,9H2,(H2,20,21,22,23)
InChIKeyJCDQEHLVZVFZAM-UHFFFAOYSA-N
XLogP2.93
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine with MolForge

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998104
N-(1-methylpiperidin-4-yl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998069
N-methyl-N-propyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998106
13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 58335150
N-methyl-N-(2-pyridin-2-ylethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998096
N-[(3-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 167025416
4-cyclopropyl-N-[(3-fluorophenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
CID 95801289
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 95800663
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
4-fluoro-2-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61351479
13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
CID 53258398
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43707229

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (CID 135998054) is N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is Fc1cccc(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The InChIKey is JCDQEHLVZVFZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8/c19-12-5-3-4-11(8-12)9-20-18-21-10-13-16(23-18)22-14-6-1-2-7-15(14)27-17(13)24-25-26-27/h1-8,10H,9H2,(H2,20,21,22,23).
What are the key properties of N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine has a molecular weight of 360.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is sourced from PubChem (CID 135998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).