11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one

C30H18N2O5 — CID 86577526

IUPAC11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one
SMILESO=c1[nH]c(-c2cc3ccccc3oc2=O)nc2c1C(c1ccc(O)cc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C30H18N2O5/c33-19-12-9-17(10-13-19)24-21-14-11-16-5-1-3-7-20(16)26(21)37-29-25(24)28(34)31-27(32-29)22-15-18-6-2-4-8-23(18)36-30(22)35/h1-15,24,33H,(H,31,32,34)
InChIKeyIUSMJRSJYLWRSW-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.69
Rot. Bonds2

About 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one

11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one (PubChem CID 86577526) has the molecular formula C30H18N2O5 and a molecular weight of 486.48 g/mol. Its IUPAC name is 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one.

Molecular Properties

Compound Name11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one
PubChem CID86577526
Molecular FormulaC30H18N2O5
Molecular Weight486.48 g/mol
Exact Mass486.12
IUPAC Name11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one
SMILESO=c1[nH]c(-c2cc3ccccc3oc2=O)nc2c1C(c1ccc(O)cc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C30H18N2O5/c33-19-12-9-17(10-13-19)24-21-14-11-16-5-1-3-7-20(16)26(21)37-29-25(24)28(34)31-27(32-29)22-15-18-6-2-4-8-23(18)36-30(22)35/h1-15,24,33H,(H,31,32,34)
InChIKeyIUSMJRSJYLWRSW-UHFFFAOYSA-N
XLogP5.69
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one?
The IUPAC name of 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one (CID 86577526) is 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one.
What is the SMILES notation for 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one?
The canonical SMILES for 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one is O=c1[nH]c(-c2cc3ccccc3oc2=O)nc2c1C(c1ccc(O)cc1)c1ccc3ccccc3c1O2.
What is the InChIKey of 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one?
The InChIKey is IUSMJRSJYLWRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O5/c33-19-12-9-17(10-13-19)24-21-14-11-16-5-1-3-7-20(16)26(21)37-29-25(24)28(34)31-27(32-29)22-15-18-6-2-4-8-23(18)36-30(22)35/h1-15,24,33H,(H,31,32,34).
What are the key properties of 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one?
11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one has a molecular weight of 486.48 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-hydroxyphenyl)-15-(2-oxochromen-3-yl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-13-one is sourced from PubChem (CID 86577526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).