10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C21H15F2N3O4 — CID 71706233

IUPAC10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(F)c(F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H15F2N3O4/c1-8(2)26-20-15(21(29)25-26)14(9-3-5-11(22)12(23)7-9)19-16(24-20)10-4-6-13(27)17(28)18(10)30-19/h3-8,24,28H,1-2H3,(H,25,29)
InChIKeyDQDSPPBMCMPLQF-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.15
Rot. Bonds2

About 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71706233) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71706233
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(F)c(F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H15F2N3O4/c1-8(2)26-20-15(21(29)25-26)14(9-3-5-11(22)12(23)7-9)19-16(24-20)10-4-6-13(27)17(28)18(10)30-19/h3-8,24,28H,1-2H3,(H,25,29)
InChIKeyDQDSPPBMCMPLQF-UHFFFAOYSA-N
XLogP4.15
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71706233) is 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)n1[nH]c(=O)c2c(-c3ccc(F)c(F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21.
What is the InChIKey of 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is DQDSPPBMCMPLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c1-8(2)26-20-15(21(29)25-26)14(9-3-5-11(22)12(23)7-9)19-16(24-20)10-4-6-13(27)17(28)18(10)30-19/h3-8,24,28H,1-2H3,(H,25,29).
What are the key properties of 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 411.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-difluorophenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).