6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one

C28H19FN4O2 — CID 53303730

IUPAC6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(N4Cc5ccc(F)cc5C4=O)c3c2)c1
InChIInChI=1S/C28H19FN4O2/c1-35-22-6-2-4-17(12-22)18-8-10-25-24(13-18)27(32-26(31-25)19-5-3-11-30-15-19)33-16-20-7-9-21(29)14-23(20)28(33)34/h2-15H,16H2,1H3
InChIKeyYBGTVBVPYUZNCY-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.67
Rot. Bonds4

About 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one

6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one (PubChem CID 53303730) has the molecular formula C28H19FN4O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one
PubChem CID53303730
Molecular FormulaC28H19FN4O2
Molecular Weight462.48 g/mol
Exact Mass462.15
IUPAC Name6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(N4Cc5ccc(F)cc5C4=O)c3c2)c1
InChIInChI=1S/C28H19FN4O2/c1-35-22-6-2-4-17(12-22)18-8-10-25-24(13-18)27(32-26(31-25)19-5-3-11-30-15-19)33-16-20-7-9-21(29)14-23(20)28(33)34/h2-15H,16H2,1H3
InChIKeyYBGTVBVPYUZNCY-UHFFFAOYSA-N
XLogP5.67
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one (CID 53303730) is 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one is COc1cccc(-c2ccc3nc(-c4cccnc4)nc(N4Cc5ccc(F)cc5C4=O)c3c2)c1.
What is the InChIKey of 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one?
The InChIKey is YBGTVBVPYUZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O2/c1-35-22-6-2-4-17(12-22)18-8-10-25-24(13-18)27(32-26(31-25)19-5-3-11-30-15-19)33-16-20-7-9-21(29)14-23(20)28(33)34/h2-15H,16H2,1H3.
What are the key properties of 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one?
6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one has a molecular weight of 462.48 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53303730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).