N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

C23H21F2N5O2 — CID 134324607

IUPACN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CNC(=O)c1ccc(=O)[nH]n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H21F2N5O2/c1-22(2)13-8-9-23(22,11-26-21(32)16-6-7-18(31)29-27-16)20-12(13)10-17(28-30-20)19-14(24)4-3-5-15(19)25/h3-7,10,13H,8-9,11H2,1-2H3,(H,26,32)(H,29,31)/t13-,23-/m0/s1
InChIKeyJZCKEMFYNYSNJM-NPMABZOXSA-N
MW437.45 g/mol
LogP3.09
Rot. Bonds4

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 134324607) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID134324607
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(CNC(=O)c1ccc(=O)[nH]n1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C23H21F2N5O2/c1-22(2)13-8-9-23(22,11-26-21(32)16-6-7-18(31)29-27-16)20-12(13)10-17(28-30-20)19-14(24)4-3-5-15(19)25/h3-7,10,13H,8-9,11H2,1-2H3,(H,26,32)(H,29,31)/t13-,23-/m0/s1
InChIKeyJZCKEMFYNYSNJM-NPMABZOXSA-N
XLogP3.09
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 134324607) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is CC1(C)[C@H]2CC[C@]1(CNC(=O)c1ccc(=O)[nH]n1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is JZCKEMFYNYSNJM-NPMABZOXSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-22(2)13-8-9-23(22,11-26-21(32)16-6-7-18(31)29-27-16)20-12(13)10-17(28-30-20)19-14(24)4-3-5-15(19)25/h3-7,10,13H,8-9,11H2,1-2H3,(H,26,32)(H,29,31)/t13-,23-/m0/s1.
What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 134324607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).