(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide

C16H14F2N4 — CID 153426747

IUPAC(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
SMILES[H]/N=C(\N)[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C16H14F2N4/c17-10-2-1-3-11(18)13(10)12-6-9-8-4-5-16(7-8,15(19)20)14(9)22-21-12/h1-3,6,8H,4-5,7H2,(H3,19,20)/t8-,16-/m1/s1
InChIKeyPWUQRHALQAIZBL-VPTHRUTESA-N
MW300.31 g/mol
LogP2.88
Rot. Bonds2

About (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide

(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide (PubChem CID 153426747) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide.

Molecular Properties

Compound Name(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
PubChem CID153426747
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
SMILES[H]/N=C(\N)[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C16H14F2N4/c17-10-2-1-3-11(18)13(10)12-6-9-8-4-5-16(7-8,15(19)20)14(9)22-21-12/h1-3,6,8H,4-5,7H2,(H3,19,20)/t8-,16-/m1/s1
InChIKeyPWUQRHALQAIZBL-VPTHRUTESA-N
XLogP2.88
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
3-[[(1S,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 118071386
5-[(1S,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]-1,2-oxazole
CID 134545674
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
CID 134277495
2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide
CID 123407081
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-6-methylpyrimidin-2-amine
CID 135287405
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402

Frequently Asked Questions

What is the IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide?
The IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide (CID 153426747) is (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide.
What is the SMILES notation for (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide?
The canonical SMILES for (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide is [H]/N=C(\N)[C@]12CC[C@H](C1)c1cc(-c3c(F)cccc3F)nnc12.
What is the InChIKey of (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide?
The InChIKey is PWUQRHALQAIZBL-VPTHRUTESA-N. The full InChI is InChI=1S/C16H14F2N4/c17-10-2-1-3-11(18)13(10)12-6-9-8-4-5-16(7-8,15(19)20)14(9)22-21-12/h1-3,6,8H,4-5,7H2,(H3,19,20)/t8-,16-/m1/s1.
What are the key properties of (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide?
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide has a molecular weight of 300.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide is sourced from PubChem (CID 153426747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).