8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione

C25H21FN4O3 — CID 25166693

IUPAC8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c4[nH]c(=O)n(C(C)C)c(=O)c4c3)cc12
InChIInChI=1S/C25H21FN4O3/c1-13(2)30-24(31)18-8-14(10-20(26)22(18)29-25(30)32)15-9-17-19(12-28-23(17)27-11-15)16-6-4-5-7-21(16)33-3/h4-13H,1-3H3,(H,27,28)(H,29,32)
InChIKeyCSLGIULBRVEGEW-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.63
Rot. Bonds4

About 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione

8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione (PubChem CID 25166693) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione
PubChem CID25166693
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c4[nH]c(=O)n(C(C)C)c(=O)c4c3)cc12
InChIInChI=1S/C25H21FN4O3/c1-13(2)30-24(31)18-8-14(10-20(26)22(18)29-25(30)32)15-9-17-19(12-28-23(17)27-11-15)16-6-4-5-7-21(16)33-3/h4-13H,1-3H3,(H,27,28)(H,29,32)
InChIKeyCSLGIULBRVEGEW-UHFFFAOYSA-N
XLogP4.63
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione (CID 25166693) is 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c4[nH]c(=O)n(C(C)C)c(=O)c4c3)cc12.
What is the InChIKey of 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione?
The InChIKey is CSLGIULBRVEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-13(2)30-24(31)18-8-14(10-20(26)22(18)29-25(30)32)15-9-17-19(12-28-23(17)27-11-15)16-6-4-5-7-21(16)33-3/h4-13H,1-3H3,(H,27,28)(H,29,32).
What are the key properties of 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione?
8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione has a molecular weight of 444.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 25166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).