10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C24H21N3O5 — CID 71826604

IUPAC10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc2c1OCCO2
InChIInChI=1S/C24H21N3O5/c1-12(2)27-24-16(11-25-27)20(13-8-18(29-3)22-19(9-13)30-6-7-31-22)23-21(26-24)15-5-4-14(28)10-17(15)32-23/h4-5,8-12,25H,6-7H2,1-3H3
InChIKeyVURSPFPRJUEHTM-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.65
Rot. Bonds3

About 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 71826604) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID71826604
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc2c1OCCO2
InChIInChI=1S/C24H21N3O5/c1-12(2)27-24-16(11-25-27)20(13-8-18(29-3)22-19(9-13)30-6-7-31-22)23-21(26-24)15-5-4-14(28)10-17(15)32-23/h4-5,8-12,25H,6-7H2,1-3H3
InChIKeyVURSPFPRJUEHTM-UHFFFAOYSA-N
XLogP4.65
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 71826604) is 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is COc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2cc(=O)ccc23)cc2c1OCCO2.
What is the InChIKey of 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is VURSPFPRJUEHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-12(2)27-24-16(11-25-27)20(13-8-18(29-3)22-19(9-13)30-6-7-31-22)23-21(26-24)15-5-4-14(28)10-17(15)32-23/h4-5,8-12,25H,6-7H2,1-3H3.
What are the key properties of 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 431.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 71826604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).