8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C18H16BrFN2O4 — CID 23497524

IUPAC8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCC(C)n1oc(=O)c2c1NC1=C(C(=O)COC1)C2c1ccc(F)c(Br)c1
InChIInChI=1S/C18H16BrFN2O4/c1-8(2)22-17-16(18(24)26-22)14(9-3-4-11(20)10(19)5-9)15-12(21-17)6-25-7-13(15)23/h3-5,8,14,21H,6-7H2,1-2H3
InChIKeyPXRISOOXWYRKEK-UHFFFAOYSA-N
MW423.24 g/mol
LogP3.33
Rot. Bonds2

About 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 23497524) has the molecular formula C18H16BrFN2O4 and a molecular weight of 423.24 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID23497524
Molecular FormulaC18H16BrFN2O4
Molecular Weight423.24 g/mol
Exact Mass422.03
IUPAC Name8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCC(C)n1oc(=O)c2c1NC1=C(C(=O)COC1)C2c1ccc(F)c(Br)c1
InChIInChI=1S/C18H16BrFN2O4/c1-8(2)22-17-16(18(24)26-22)14(9-3-4-11(20)10(19)5-9)15-12(21-17)6-25-7-13(15)23/h3-5,8,14,21H,6-7H2,1-2H3
InChIKeyPXRISOOXWYRKEK-UHFFFAOYSA-N
XLogP3.33
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 23497524) is 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is CC(C)n1oc(=O)c2c1NC1=C(C(=O)COC1)C2c1ccc(F)c(Br)c1.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is PXRISOOXWYRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O4/c1-8(2)22-17-16(18(24)26-22)14(9-3-4-11(20)10(19)5-9)15-12(21-17)6-25-7-13(15)23/h3-5,8,14,21H,6-7H2,1-2H3.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 423.24 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 23497524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).