(1R,2S,6S,8S,9R)-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 124722699

IUPAC(1R,2S,6S,8S,9R)-N-(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)O[C@@H]2O[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
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)/t11-,12-,13+,14+,16+/m1/s1
InChIKeyRVFNRVLOUHFGGZ-NJURLYQPSA-N
MW401.82 g/mol
LogP2.81
Rot. Bonds2

About (1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1R,2S,6S,8S,9R)-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 124722699) has the molecular formula C18H21ClFNO6 and a molecular weight of 401.82 g/mol. Its IUPAC name is (1R,2S,6S,8S,9R)-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 Name(1R,2S,6S,8S,9R)-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 CID124722699
Molecular FormulaC18H21ClFNO6
Molecular Weight401.82 g/mol
Exact Mass401.10
IUPAC Name(1R,2S,6S,8S,9R)-N-(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)O[C@@H]2O[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
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)/t11-,12-,13+,14+,16+/m1/s1
InChIKeyRVFNRVLOUHFGGZ-NJURLYQPSA-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 (1R,2S,6S,8S,9R)-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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Related Compounds

(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664
(1R,2R,6S,8S,9S)-N-(3-fluoro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 42223603
(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51404466
N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
CID 11493541
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51667308
(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46942456
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetic acid
CID 3146275
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3543299
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
CID 11529926

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S,9R)-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 (1R,2S,6S,8S,9R)-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 124722699) is (1R,2S,6S,8S,9R)-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 (1R,2S,6S,8S,9R)-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 (1R,2S,6S,8S,9R)-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)O[C@@H]2O[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,8S,9R)-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-NJURLYQPSA-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)/t11-,12-,13+,14+,16+/m1/s1.
What are the key properties of (1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1R,2S,6S,8S,9R)-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 (1R,2S,6S,8S,9R)-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 124722699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).