methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

C30H38F2N2O4 — CID 134407387

IUPACmethyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2CCOCC(F)F)c1-c1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C30H38F2N2O4/c1-18-8-9-21(24(14-18)38-30(4,5)6)27-22(16-26(35)36-7)20(3)28-29-23(27)15-19(2)34(29)11-10-33(28)12-13-37-17-25(31)32/h8-9,14-15,25H,10-13,16-17H2,1-7H3
InChIKeyMKHBFEKZEBBXRC-UHFFFAOYSA-N
MW528.64 g/mol
LogP6.23
Rot. Bonds9

About methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 134407387) has the molecular formula C30H38F2N2O4 and a molecular weight of 528.64 g/mol. Its IUPAC name is methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
PubChem CID134407387
Molecular FormulaC30H38F2N2O4
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Namemethyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2CCOCC(F)F)c1-c1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C30H38F2N2O4/c1-18-8-9-21(24(14-18)38-30(4,5)6)27-22(16-26(35)36-7)20(3)28-29-23(27)15-19(2)34(29)11-10-33(28)12-13-37-17-25(31)32/h8-9,14-15,25H,10-13,16-17H2,1-7H3
InChIKeyMKHBFEKZEBBXRC-UHFFFAOYSA-N
XLogP6.23
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The IUPAC name of methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 134407387) is methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.
What is the SMILES notation for methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The canonical SMILES for methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2CCOCC(F)F)c1-c1ccc(C)cc1OC(C)(C)C.
What is the InChIKey of methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The InChIKey is MKHBFEKZEBBXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O4/c1-18-8-9-21(24(14-18)38-30(4,5)6)27-22(16-26(35)36-7)20(3)28-29-23(27)15-19(2)34(29)11-10-33(28)12-13-37-17-25(31)32/h8-9,14-15,25H,10-13,16-17H2,1-7H3.
What are the key properties of methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 528.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 134407387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).