18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one

C22H25NO4 — CID 139462235

IUPAC18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one
SMILESC=C1COc2cc3c(cc2OC1)-c1cc(=O)c(CO)cn1C(C(C)(C)C)C3
InChIInChI=1S/C22H25NO4/c1-13-11-26-19-5-14-6-21(22(2,3)4)23-9-15(10-24)18(25)8-17(23)16(14)7-20(19)27-12-13/h5,7-9,21,24H,1,6,10-12H2,2-4H3
InChIKeyTXVKDKNVDHUWFQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.48
Rot. Bonds1

About 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one

18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one (PubChem CID 139462235) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one.

Molecular Properties

Compound Name18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one
PubChem CID139462235
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one
SMILESC=C1COc2cc3c(cc2OC1)-c1cc(=O)c(CO)cn1C(C(C)(C)C)C3
InChIInChI=1S/C22H25NO4/c1-13-11-26-19-5-14-6-21(22(2,3)4)23-9-15(10-24)18(25)8-17(23)16(14)7-20(19)27-12-13/h5,7-9,21,24H,1,6,10-12H2,2-4H3
InChIKeyTXVKDKNVDHUWFQ-UHFFFAOYSA-N
XLogP3.48
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one?
The IUPAC name of 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one (CID 139462235) is 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one.
What is the SMILES notation for 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one?
The canonical SMILES for 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one is C=C1COc2cc3c(cc2OC1)-c1cc(=O)c(CO)cn1C(C(C)(C)C)C3.
What is the InChIKey of 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one?
The InChIKey is TXVKDKNVDHUWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13-11-26-19-5-14-6-21(22(2,3)4)23-9-15(10-24)18(25)8-17(23)16(14)7-20(19)27-12-13/h5,7-9,21,24H,1,6,10-12H2,2-4H3.
What are the key properties of 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one?
18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one has a molecular weight of 367.45 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one is sourced from PubChem (CID 139462235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).