(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one

C16H19NO2 — CID 177396239

IUPAC(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one
SMILESCOc1ccc2c(c1)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31
InChIInChI=1S/C16H19NO2/c1-19-12-5-6-13-11(7-12)9-17-15(18)8-10-3-2-4-14(13)16(10)17/h5-7,10,14,16H,2-4,8-9H2,1H3/t10-,14+,16+/m0/s1
InChIKeyJYIITDNMDDKYLA-DRZCJDIDSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds1

About (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one

(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one (PubChem CID 177396239) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one.

Molecular Properties

Compound Name(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one
PubChem CID177396239
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one
SMILESCOc1ccc2c(c1)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31
InChIInChI=1S/C16H19NO2/c1-19-12-5-6-13-11(7-12)9-17-15(18)8-10-3-2-4-14(13)16(10)17/h5-7,10,14,16H,2-4,8-9H2,1H3/t10-,14+,16+/m0/s1
InChIKeyJYIITDNMDDKYLA-DRZCJDIDSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one?
The IUPAC name of (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one (CID 177396239) is (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one.
What is the SMILES notation for (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one?
The canonical SMILES for (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one is COc1ccc2c(c1)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31.
What is the InChIKey of (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one?
The InChIKey is JYIITDNMDDKYLA-DRZCJDIDSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-12-5-6-13-11(7-12)9-17-15(18)8-10-3-2-4-14(13)16(10)17/h5-7,10,14,16H,2-4,8-9H2,1H3/t10-,14+,16+/m0/s1.
What are the key properties of (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one?
(1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one has a molecular weight of 257.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,16R)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-trien-10-one is sourced from PubChem (CID 177396239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).