9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C23H16N4O4 — CID 4897190

IUPAC9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1
InChIInChI=1S/C23H16N4O4/c1-29-15-7-4-13(5-8-15)21-25-22-20-19(17-3-2-10-30-17)16-9-6-14(28)11-18(16)31-23(20)24-12-27(22)26-21/h2-12,19,28H,1H3
InChIKeyLHJDZXVOCNSNBF-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.38
Rot. Bonds3

About 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 4897190) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID4897190
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1
InChIInChI=1S/C23H16N4O4/c1-29-15-7-4-13(5-8-15)21-25-22-20-19(17-3-2-10-30-17)16-9-6-14(28)11-18(16)31-23(20)24-12-27(22)26-21/h2-12,19,28H,1H3
InChIKeyLHJDZXVOCNSNBF-UHFFFAOYSA-N
XLogP4.38
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 4897190) is 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1.
What is the InChIKey of 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is LHJDZXVOCNSNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c1-29-15-7-4-13(5-8-15)21-25-22-20-19(17-3-2-10-30-17)16-9-6-14(28)11-18(16)31-23(20)24-12-27(22)26-21/h2-12,19,28H,1H3.
What are the key properties of 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 412.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-yl)-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 4897190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).