13-(4-fluorophenyl)-9-(furan-2-yl)-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

C22H13FN4O3 — CID 4898911

IUPAC13-(4-fluorophenyl)-9-(furan-2-yl)-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(-c4ccc(F)cc4)nc3c1C2c1ccco1
InChIInChI=1S/C22H13FN4O3/c23-13-5-3-12(4-6-13)20-25-21-19-18(16-2-1-9-29-16)15-8-7-14(28)10-17(15)30-22(19)24-11-27(21)26-20/h1-11,18,28H
InChIKeyILHSGQCJXQODEN-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.51
Rot. Bonds2

About 13-(4-fluorophenyl)-9-(furan-2-yl)-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

13-(4-fluorophenyl)-9-(furan-2-yl)-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 4898911) has the molecular formula C22H13FN4O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 13-(4-fluorophenyl)-9-(furan-2-yl)-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 Name13-(4-fluorophenyl)-9-(furan-2-yl)-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 CID4898911
Molecular FormulaC22H13FN4O3
Molecular Weight400.37 g/mol
Exact Mass400.10
IUPAC Name13-(4-fluorophenyl)-9-(furan-2-yl)-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(-c4ccc(F)cc4)nc3c1C2c1ccco1
InChIInChI=1S/C22H13FN4O3/c23-13-5-3-12(4-6-13)20-25-21-19-18(16-2-1-9-29-16)15-8-7-14(28)10-17(15)30-22(19)24-11-27(21)26-20/h1-11,18,28H
InChIKeyILHSGQCJXQODEN-UHFFFAOYSA-N
XLogP4.51
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(4-fluorophenyl)-9-(furan-2-yl)-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 13-(4-fluorophenyl)-9-(furan-2-yl)-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 13-(4-fluorophenyl)-9-(furan-2-yl)-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 4898911) is 13-(4-fluorophenyl)-9-(furan-2-yl)-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 13-(4-fluorophenyl)-9-(furan-2-yl)-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 13-(4-fluorophenyl)-9-(furan-2-yl)-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(-c4ccc(F)cc4)nc3c1C2c1ccco1.
What is the InChIKey of 13-(4-fluorophenyl)-9-(furan-2-yl)-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 ILHSGQCJXQODEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O3/c23-13-5-3-12(4-6-13)20-25-21-19-18(16-2-1-9-29-16)15-8-7-14(28)10-17(15)30-22(19)24-11-27(21)26-20/h1-11,18,28H.
What are the key properties of 13-(4-fluorophenyl)-9-(furan-2-yl)-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?
13-(4-fluorophenyl)-9-(furan-2-yl)-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 400.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenyl)-9-(furan-2-yl)-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 4898911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).