(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C22H29BrN2O4 — CID 102034015

IUPAC(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(Br)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29BrN2O4/c1-13-4-9-18-14(2)19(26)25(24-12-15-5-7-16(23)8-6-15)20-22(18)17(13)10-11-21(3,27-20)28-29-22/h5-8,13-14,17-18,20,24H,4,9-12H2,1-3H3/t13-,14-,17+,18+,20-,21-,22-/m1/s1
InChIKeyIMZMODAKXSFVQS-ZJHNIPSMSA-N
MW465.39 g/mol
LogP4.15
Rot. Bonds3

About (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 102034015) has the molecular formula C22H29BrN2O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID102034015
Molecular FormulaC22H29BrN2O4
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(Br)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C22H29BrN2O4/c1-13-4-9-18-14(2)19(26)25(24-12-15-5-7-16(23)8-6-15)20-22(18)17(13)10-11-21(3,27-20)28-29-22/h5-8,13-14,17-18,20,24H,4,9-12H2,1-3H3/t13-,14-,17+,18+,20-,21-,22-/m1/s1
InChIKeyIMZMODAKXSFVQS-ZJHNIPSMSA-N
XLogP4.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 102034015) is (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(Br)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is IMZMODAKXSFVQS-ZJHNIPSMSA-N. The full InChI is InChI=1S/C22H29BrN2O4/c1-13-4-9-18-14(2)19(26)25(24-12-15-5-7-16(23)8-6-15)20-22(18)17(13)10-11-21(3,27-20)28-29-22/h5-8,13-14,17-18,20,24H,4,9-12H2,1-3H3/t13-,14-,17+,18+,20-,21-,22-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 465.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13R)-11-[(4-bromophenyl)methylamino]-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 102034015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).