N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C18H21ClFNO6 — CID 3146276

IUPACN-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)Nc3ccc(F)c(Cl)c3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H21ClFNO6/c1-17(2)24-11-12(25-17)14-16(27-18(3,4)26-14)23-13(11)15(22)21-8-5-6-10(20)9(19)7-8/h5-7,11-14,16H,1-4H3,(H,21,22)
InChIKeyRVFNRVLOUHFGGZ-UHFFFAOYSA-N
MW401.82 g/mol
LogP2.81
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3146276) has the molecular formula C18H21ClFNO6 and a molecular weight of 401.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3146276
Molecular FormulaC18H21ClFNO6
Molecular Weight401.82 g/mol
Exact Mass401.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)Nc3ccc(F)c(Cl)c3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H21ClFNO6/c1-17(2)24-11-12(25-17)14-16(27-18(3,4)26-14)23-13(11)15(22)21-8-5-6-10(20)9(19)7-8/h5-7,11-14,16H,1-4H3,(H,21,22)
InChIKeyRVFNRVLOUHFGGZ-UHFFFAOYSA-N
XLogP2.81
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3146276) is N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)OC2OC(C(=O)Nc3ccc(F)c(Cl)c3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is RVFNRVLOUHFGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO6/c1-17(2)24-11-12(25-17)14-16(27-18(3,4)26-14)23-13(11)15(22)21-8-5-6-10(20)9(19)7-8/h5-7,11-14,16H,1-4H3,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 401.82 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3146276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).