9-(furan-2-yl)-13-(phenoxymethyl)-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 4899645

IUPAC9-(furan-2-yl)-13-(phenoxymethyl)-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
SMILESOc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1ccco1
InChIInChI=1S/C23H16N4O4/c28-14-8-9-16-18(11-14)31-23-21(20(16)17-7-4-10-29-17)22-25-19(26-27(22)13-24-23)12-30-15-5-2-1-3-6-15/h1-11,13,20,28H,12H2
InChIKeyVVMJZHBURYWWKQ-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.29
Rot. Bonds4

About 9-(furan-2-yl)-13-(phenoxymethyl)-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-(phenoxymethyl)-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 4899645) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 9-(furan-2-yl)-13-(phenoxymethyl)-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-(phenoxymethyl)-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 CID4899645
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name9-(furan-2-yl)-13-(phenoxymethyl)-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
SMILESOc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1ccco1
InChIInChI=1S/C23H16N4O4/c28-14-8-9-16-18(11-14)31-23-21(20(16)17-7-4-10-29-17)22-25-19(26-27(22)13-24-23)12-30-15-5-2-1-3-6-15/h1-11,13,20,28H,12H2
InChIKeyVVMJZHBURYWWKQ-UHFFFAOYSA-N
XLogP4.29
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(furan-2-yl)-13-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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 4899645) is 9-(furan-2-yl)-13-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-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 Oc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1ccco1.
What is the InChIKey of 9-(furan-2-yl)-13-(phenoxymethyl)-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 VVMJZHBURYWWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c28-14-8-9-16-18(11-14)31-23-21(20(16)17-7-4-10-29-17)22-25-19(26-27(22)13-24-23)12-30-15-5-2-1-3-6-15/h1-11,13,20,28H,12H2.
What are the key properties of 9-(furan-2-yl)-13-(phenoxymethyl)-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-(phenoxymethyl)-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 4.29, 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-(phenoxymethyl)-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 4899645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).