(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C25H26N2O2S — CID 166765303

IUPAC(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESC[C@H]1CCN2CCC(C)(C)c3cc4cc(/C=N/c5ccccc5S)c(=O)oc4c1c32
InChIInChI=1S/C25H26N2O2S/c1-15-8-10-27-11-9-25(2,3)18-13-16-12-17(14-26-19-6-4-5-7-20(19)30)24(28)29-23(16)21(15)22(18)27/h4-7,12-15,30H,8-11H2,1-3H3/b26-14+/t15-/m0/s1
InChIKeyLCCOBKQKYJULNM-IXORVSQSSA-N
MW418.56 g/mol
LogP5.83
Rot. Bonds2

About (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 166765303) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID166765303
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESC[C@H]1CCN2CCC(C)(C)c3cc4cc(/C=N/c5ccccc5S)c(=O)oc4c1c32
InChIInChI=1S/C25H26N2O2S/c1-15-8-10-27-11-9-25(2,3)18-13-16-12-17(14-26-19-6-4-5-7-20(19)30)24(28)29-23(16)21(15)22(18)27/h4-7,12-15,30H,8-11H2,1-3H3/b26-14+/t15-/m0/s1
InChIKeyLCCOBKQKYJULNM-IXORVSQSSA-N
XLogP5.83
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 166765303) is (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is C[C@H]1CCN2CCC(C)(C)c3cc4cc(/C=N/c5ccccc5S)c(=O)oc4c1c32.
What is the InChIKey of (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is LCCOBKQKYJULNM-IXORVSQSSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-15-8-10-27-11-9-25(2,3)18-13-16-12-17(14-26-19-6-4-5-7-20(19)30)24(28)29-23(16)21(15)22(18)27/h4-7,12-15,30H,8-11H2,1-3H3/b26-14+/t15-/m0/s1.
What are the key properties of (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
(16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 418.56 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-10,10,16-trimethyl-5-[(2-sulfanylphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 166765303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).