9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine

C16H16F2N6 — CID 163302540

IUPAC9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine
SMILESCC1CN(N)C2=Cc3[nH]ncc3N=C(c3c(F)cccc3F)N2C1
InChIInChI=1S/C16H16F2N6/c1-9-7-23-14(24(19)8-9)5-12-13(6-20-22-12)21-16(23)15-10(17)3-2-4-11(15)18/h2-6,9H,7-8,19H2,1H3,(H,20,22)
InChIKeyMWIDPKCLRWPQDI-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.21
Rot. Bonds1

About 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine

9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine (PubChem CID 163302540) has the molecular formula C16H16F2N6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine.

Molecular Properties

Compound Name9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine
PubChem CID163302540
Molecular FormulaC16H16F2N6
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine
SMILESCC1CN(N)C2=Cc3[nH]ncc3N=C(c3c(F)cccc3F)N2C1
InChIInChI=1S/C16H16F2N6/c1-9-7-23-14(24(19)8-9)5-12-13(6-20-22-12)21-16(23)15-10(17)3-2-4-11(15)18/h2-6,9H,7-8,19H2,1H3,(H,20,22)
InChIKeyMWIDPKCLRWPQDI-UHFFFAOYSA-N
XLogP2.21
TPSA73.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
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[5-(4-chloro-2,6-difluorophenyl)-6-propyl-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
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(Z)-[9-(2,6-difluorophenyl)-2,4,5,8,10-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-ylidene]methanamine
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(2Z)-1-[1-(2,6-difluorophenyl)ethenyl]-2-[(Z)-1-(4-ethyl-1H-pyrazol-5-yl)but-2-enylidene]-3-methyl-1,3-diazinane
CID 163302572

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine?
The IUPAC name of 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine (CID 163302540) is 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine.
What is the SMILES notation for 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine?
The canonical SMILES for 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine is CC1CN(N)C2=Cc3[nH]ncc3N=C(c3c(F)cccc3F)N2C1.
What is the InChIKey of 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine?
The InChIKey is MWIDPKCLRWPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6/c1-9-7-23-14(24(19)8-9)5-12-13(6-20-22-12)21-16(23)15-10(17)3-2-4-11(15)18/h2-6,9H,7-8,19H2,1H3,(H,20,22).
What are the key properties of 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine?
9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine has a molecular weight of 330.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-difluorophenyl)-12-methyl-4,5,8,10,14-pentazatricyclo[8.4.0.03,7]tetradeca-1,3(7),5,8-tetraen-14-amine is sourced from PubChem (CID 163302540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).