9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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

C24H18N4O4 — CID 4971437

IUPAC9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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(Cc2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1
InChIInChI=1S/C24H18N4O4/c1-30-16-7-4-14(5-8-16)11-20-26-23-22-21(18-3-2-10-31-18)17-9-6-15(29)12-19(17)32-24(22)25-13-28(23)27-20/h2-10,12-13,21,29H,11H2,1H3
InChIKeyPSYMXTPVVXIIDG-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.31
Rot. Bonds4

About 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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)methyl]-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 4971437) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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)methyl]-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 CID4971437
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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(Cc2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1
InChIInChI=1S/C24H18N4O4/c1-30-16-7-4-14(5-8-16)11-20-26-23-22-21(18-3-2-10-31-18)17-9-6-15(29)12-19(17)32-24(22)25-13-28(23)27-20/h2-10,12-13,21,29H,11H2,1H3
InChIKeyPSYMXTPVVXIIDG-UHFFFAOYSA-N
XLogP4.31
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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)methyl]-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)methyl]-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 4971437) is 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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)methyl]-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)methyl]-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(Cc2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccco2)cc1.
What is the InChIKey of 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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 PSYMXTPVVXIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-30-16-7-4-14(5-8-16)11-20-26-23-22-21(18-3-2-10-31-18)17-9-6-15(29)12-19(17)32-24(22)25-13-28(23)27-20/h2-10,12-13,21,29H,11H2,1H3.
What are the key properties of 9-(furan-2-yl)-13-[(4-methoxyphenyl)methyl]-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)methyl]-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 426.43 g/mol, XLogP of 4.31, 4 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)methyl]-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 4971437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).