(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene

C10H14FN5 — CID 118700898

IUPAC(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene
SMILESCc1c2ncnc1N[C@H](C)C(C)/N=C(/F)N2
InChIInChI=1S/C10H14FN5/c1-5-8-12-4-13-9(5)16-10(11)15-7(3)6(2)14-8/h4,6-7H,1-3H3,(H2,12,13,14,15,16)/t6-,7?/m1/s1
InChIKeyIQTQGMDJVMOYGI-ULUSZKPHSA-N
MW223.25 g/mol
LogP1.72
Rot. Bonds

About (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene

(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 118700898) has the molecular formula C10H14FN5 and a molecular weight of 223.25 g/mol. Its IUPAC name is (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene
PubChem CID118700898
Molecular FormulaC10H14FN5
Molecular Weight223.25 g/mol
Exact Mass223.12
IUPAC Name(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene
SMILESCc1c2ncnc1N[C@H](C)C(C)/N=C(/F)N2
InChIInChI=1S/C10H14FN5/c1-5-8-12-4-13-9(5)16-10(11)15-7(3)6(2)14-8/h4,6-7H,1-3H3,(H2,12,13,14,15,16)/t6-,7?/m1/s1
InChIKeyIQTQGMDJVMOYGI-ULUSZKPHSA-N
XLogP1.72
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene (CID 118700898) is (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene is Cc1c2ncnc1N[C@H](C)C(C)/N=C(/F)N2.
What is the InChIKey of (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is IQTQGMDJVMOYGI-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H14FN5/c1-5-8-12-4-13-9(5)16-10(11)15-7(3)6(2)14-8/h4,6-7H,1-3H3,(H2,12,13,14,15,16)/t6-,7?/m1/s1.
What are the key properties of (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene?
(6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 223.25 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-fluoro-5,6,12-trimethyl-2,4,7,9,11-pentazabicyclo[6.3.1]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 118700898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).