methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate

C21H24F2N2O2 — CID 163854216

IUPACmethyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate
SMILESCOC(=O)C1c2nnc(-c3c(F)cccc3F)cc2[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C21H24F2N2O2/c1-11(2)13-9-8-12(3)18(21(26)27-4)20-14(13)10-17(24-25-20)19-15(22)6-5-7-16(19)23/h5-7,10-13,18H,8-9H2,1-4H3/t12-,13+,18?/m0/s1
InChIKeyOWXUCTUBWQOOMB-DWHBWFPUSA-N
MW374.43 g/mol
LogP4.85
Rot. Bonds3

About methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate

methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate (PubChem CID 163854216) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate
PubChem CID163854216
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Namemethyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate
SMILESCOC(=O)C1c2nnc(-c3c(F)cccc3F)cc2[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C21H24F2N2O2/c1-11(2)13-9-8-12(3)18(21(26)27-4)20-14(13)10-17(24-25-20)19-15(22)6-5-7-16(19)23/h5-7,10-13,18H,8-9H2,1-4H3/t12-,13+,18?/m0/s1
InChIKeyOWXUCTUBWQOOMB-DWHBWFPUSA-N
XLogP4.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
2-[(5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]-5-methyl-1,3-oxazole
CID 152919648
3-(2,6-difluorophenyl)-5,6,7,8-tetrahydrocinnoline-8-carboxylic acid;ethane;methane
CID 145182417
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
CID 118044844
N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide
CID 145182884
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
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
CID 122683714

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate?
The IUPAC name of methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate (CID 163854216) is methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate.
What is the SMILES notation for methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate?
The canonical SMILES for methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate is COC(=O)C1c2nnc(-c3c(F)cccc3F)cc2[C@@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate?
The InChIKey is OWXUCTUBWQOOMB-DWHBWFPUSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-11(2)13-9-8-12(3)18(21(26)27-4)20-14(13)10-17(24-25-20)19-15(22)6-5-7-16(19)23/h5-7,10-13,18H,8-9H2,1-4H3/t12-,13+,18?/m0/s1.
What are the key properties of methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate?
methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-3-(2,6-difluorophenyl)-8-methyl-5-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-9-carboxylate is sourced from PubChem (CID 163854216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).