methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate

C25H22FN3O2 — CID 50916033

IUPACmethyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C1Nc2ccc(F)cc2C(C)(C)C1C3
InChIInChI=1S/C25H22FN3O2/c1-25(2)16-10-13(26)8-9-18(16)27-21-17(25)12-29-20-7-5-4-6-14(20)15-11-19(24(30)31-3)28-22(21)23(15)29/h4-11,17,21,27H,12H2,1-3H3
InChIKeyLNDRRXVWVQJKCL-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.19
Rot. Bonds1

About methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate

methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate (PubChem CID 50916033) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate
PubChem CID50916033
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Namemethyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C1Nc2ccc(F)cc2C(C)(C)C1C3
InChIInChI=1S/C25H22FN3O2/c1-25(2)16-10-13(26)8-9-18(16)27-21-17(25)12-29-20-7-5-4-6-14(20)15-11-19(24(30)31-3)28-22(21)23(15)29/h4-11,17,21,27H,12H2,1-3H3
InChIKeyLNDRRXVWVQJKCL-UHFFFAOYSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate?
The IUPAC name of methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate (CID 50916033) is methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate.
What is the SMILES notation for methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate?
The canonical SMILES for methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate is COC(=O)c1cc2c3ccccc3n3c2c(n1)C1Nc2ccc(F)cc2C(C)(C)C1C3.
What is the InChIKey of methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate?
The InChIKey is LNDRRXVWVQJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-25(2)16-10-13(26)8-9-18(16)27-21-17(25)12-29-20-7-5-4-6-14(20)15-11-19(24(30)31-3)28-22(21)23(15)29/h4-11,17,21,27H,12H2,1-3H3.
What are the key properties of methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate?
methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-10,10-dimethyl-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),4(9),5,7,14,16,18,20,22-nonaene-22-carboxylate is sourced from PubChem (CID 50916033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).