(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

C17H17BrClNO4 — CID 91417583

IUPAC(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(Br)c1)O2
InChIInChI=1S/C17H17BrClNO4/c1-16-7-11(21)17(24-16)4-5-23-15-13(17)12(16)14(22)20(15)8-2-3-10(19)9(18)6-8/h2-3,6,11-13,15,21H,4-5,7H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1
InChIKeyLTSDNSJIOGQJNF-YMWMKHGGSA-N
MW414.68 g/mol
LogP2.72
Rot. Bonds1

About (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one

(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (PubChem CID 91417583) has the molecular formula C17H17BrClNO4 and a molecular weight of 414.68 g/mol. Its IUPAC name is (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
PubChem CID91417583
Molecular FormulaC17H17BrClNO4
Molecular Weight414.68 g/mol
Exact Mass413.00
IUPAC Name(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(Br)c1)O2
InChIInChI=1S/C17H17BrClNO4/c1-16-7-11(21)17(24-16)4-5-23-15-13(17)12(16)14(22)20(15)8-2-3-10(19)9(18)6-8/h2-3,6,11-13,15,21H,4-5,7H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1
InChIKeyLTSDNSJIOGQJNF-YMWMKHGGSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The IUPAC name of (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one (CID 91417583) is (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one.
What is the SMILES notation for (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The canonical SMILES for (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(Cl)c(Br)c1)O2.
What is the InChIKey of (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
The InChIKey is LTSDNSJIOGQJNF-YMWMKHGGSA-N. The full InChI is InChI=1S/C17H17BrClNO4/c1-16-7-11(21)17(24-16)4-5-23-15-13(17)12(16)14(22)20(15)8-2-3-10(19)9(18)6-8/h2-3,6,11-13,15,21H,4-5,7H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1.
What are the key properties of (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one?
(1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one has a molecular weight of 414.68 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,8S,12R)-7-(3-bromo-4-chlorophenyl)-2-hydroxy-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one is sourced from PubChem (CID 91417583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).