[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate

C24H27NO4 — CID 70961960

IUPAC[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccccc4)C(C)[C@@]31CCN(C)C2
InChIInChI=1S/C24H27NO4/c1-15-19(28-23(26)16-7-5-4-6-8-16)13-20-24(15)11-12-25(2)14-17-9-10-18(27-3)22(29-20)21(17)24/h4-10,15,19-20H,11-14H2,1-3H3/t15?,19-,20?,24-/m1/s1
InChIKeyVBYUGFYRFWPVJS-QDLRKIPLSA-N
MW393.48 g/mol
LogP3.79
Rot. Bonds3

About [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate

[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate (PubChem CID 70961960) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate.

Molecular Properties

Compound Name[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
PubChem CID70961960
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccccc4)C(C)[C@@]31CCN(C)C2
InChIInChI=1S/C24H27NO4/c1-15-19(28-23(26)16-7-5-4-6-8-16)13-20-24(15)11-12-25(2)14-17-9-10-18(27-3)22(29-20)21(17)24/h4-10,15,19-20H,11-14H2,1-3H3/t15?,19-,20?,24-/m1/s1
InChIKeyVBYUGFYRFWPVJS-QDLRKIPLSA-N
XLogP3.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate with MolForge

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Related Compounds

[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
CID 130439235
[(1S,12S,14S)-9-methoxy-4,17-dimethyl-11-oxa-4-azatetracyclo[8.7.1.01,12.06,18]octadeca-6(18),7,9-trien-14-yl] butanoate
CID 130438464
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 70948475
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate
CID 130439280
(1S,12S,14R)-9-methoxy-15-methyl-4-prop-2-ynyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-ol
CID 89379611
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
[(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]methyl 3-(trifluoromethyl)benzoate
CID 162571134
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425

Frequently Asked Questions

What is the IUPAC name of [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate?
The IUPAC name of [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate (CID 70961960) is [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate.
What is the SMILES notation for [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate?
The canonical SMILES for [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccccc4)C(C)[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate?
The InChIKey is VBYUGFYRFWPVJS-QDLRKIPLSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-19(28-23(26)16-7-5-4-6-8-16)13-20-24(15)11-12-25(2)14-17-9-10-18(27-3)22(29-20)21(17)24/h4-10,15,19-20H,11-14H2,1-3H3/t15?,19-,20?,24-/m1/s1.
What are the key properties of [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate?
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate has a molecular weight of 393.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate is sourced from PubChem (CID 70961960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).