(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H26ClNO4 — CID 10620503

IUPAC(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H26ClNO4/c1-13-3-6-15-11-18(24)23(12-14-4-7-16(22)8-5-14)19-21(15)17(13)9-10-20(2,25-19)26-27-21/h4-5,7-8,13,15,17,19H,3,6,9-12H2,1-2H3/t13-,15+,17+,19-,20-,21+/m1/s1
InChIKeyWDTIPJZJXSSSGU-MEOKCCQFSA-N
MW391.90 g/mol
LogP4.29
Rot. Bonds2

About (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10620503) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10620503
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H26ClNO4/c1-13-3-6-15-11-18(24)23(12-14-4-7-16(22)8-5-14)19-21(15)17(13)9-10-20(2,25-19)26-27-21/h4-5,7-8,13,15,17,19H,3,6,9-12H2,1-2H3/t13-,15+,17+,19-,20-,21+/m1/s1
InChIKeyWDTIPJZJXSSSGU-MEOKCCQFSA-N
XLogP4.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-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,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10620503) is (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-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,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is WDTIPJZJXSSSGU-MEOKCCQFSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-13-3-6-15-11-18(24)23(12-14-4-7-16(22)8-5-14)19-21(15)17(13)9-10-20(2,25-19)26-27-21/h4-5,7-8,13,15,17,19H,3,6,9-12H2,1-2H3/t13-,15+,17+,19-,20-,21+/m1/s1.
What are the key properties of (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 391.90 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,12R,13S)-11-[(4-chlorophenyl)methyl]-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10620503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).