[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate

C18H21NO4 — CID 71209945

IUPAC[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate
SMILESCOc1cc(C)c2c3c1OC1C[C@H](OC(C)=O)C=CC31CCN2
InChIInChI=1S/C18H21NO4/c1-10-8-13(21-3)17-15-16(10)19-7-6-18(15)5-4-12(22-11(2)20)9-14(18)23-17/h4-5,8,12,14,19H,6-7,9H2,1-3H3/t12-,14?,18?/m1/s1
InChIKeyBYQRILBZZWAZDD-LVIIFESRSA-N
MW315.37 g/mol
LogP2.71
Rot. Bonds2

About [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate

[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate (PubChem CID 71209945) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate.

Molecular Properties

Compound Name[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate
PubChem CID71209945
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate
SMILESCOc1cc(C)c2c3c1OC1C[C@H](OC(C)=O)C=CC31CCN2
InChIInChI=1S/C18H21NO4/c1-10-8-13(21-3)17-15-16(10)19-7-6-18(15)5-4-12(22-11(2)20)9-14(18)23-17/h4-5,8,12,14,19H,6-7,9H2,1-3H3/t12-,14?,18?/m1/s1
InChIKeyBYQRILBZZWAZDD-LVIIFESRSA-N
XLogP2.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate?
The IUPAC name of [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate (CID 71209945) is [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate.
What is the SMILES notation for [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate?
The canonical SMILES for [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate is COc1cc(C)c2c3c1OC1C[C@H](OC(C)=O)C=CC31CCN2.
What is the InChIKey of [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate?
The InChIKey is BYQRILBZZWAZDD-LVIIFESRSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-8-13(21-3)17-15-16(10)19-7-6-18(15)5-4-12(22-11(2)20)9-14(18)23-17/h4-5,8,12,14,19H,6-7,9H2,1-3H3/t12-,14?,18?/m1/s1.
What are the key properties of [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate?
[(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate has a molecular weight of 315.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-8-methoxy-6-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] acetate is sourced from PubChem (CID 71209945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).