(9R)-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 7641919

IUPAC(9R)-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
SMILESOc1ccc2c(c1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@@H]2c1ccco1
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/t18-/m0/s1
InChIKeyILHSGQCJXQODEN-SFHVURJKSA-N
MW400.37 g/mol
LogP4.51
Rot. Bonds2

About (9R)-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

(9R)-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 7641919) has the molecular formula C22H13FN4O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is (9R)-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 Name(9R)-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 CID7641919
Molecular FormulaC22H13FN4O3
Molecular Weight400.37 g/mol
Exact Mass400.10
IUPAC Name(9R)-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
SMILESOc1ccc2c(c1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@@H]2c1ccco1
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/t18-/m0/s1
InChIKeyILHSGQCJXQODEN-SFHVURJKSA-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 (9R)-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 (9R)-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 (9R)-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 7641919) is (9R)-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 (9R)-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 (9R)-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)nc3c1[C@@H]2c1ccco1.
What is the InChIKey of (9R)-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-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of (9R)-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?
(9R)-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 (9R)-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 7641919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).